(2E)-3-(4-Bromo-phen-yl)-1-(2-methyl-4-phenyl-3-quinol-yl)prop-2-en-1-one.

doi:10.1107/S1600536810013784

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(2E)-3-(4-Bromo-phen-yl)-1-(2-methyl-4-phenyl-3-quinol-yl)prop-2-en-1-one.

Journal Article•DOI•

(2E)-3-(4-Bromo-phen-yl)-1-(2-methyl-4-phenyl-3-quinol-yl)prop-2-en-1-one.

R. Prasath¹, S. Sarveswari¹, Vijayaparthasarathi Vijayakumar¹, T. Narasimhamurthy², Edward R. T. Tiekink³ - Show less +1 more•Institutions (3)

VIT University¹, Indian Institute of Science², University of Malaya³

01 May 2010-Acta Crystallographica Section E-structure Reports Online (International Union of Crystallography)-Vol. 66, Iss: 5

TL;DR: The conformation about the ethene bond in the title compound, C25H18BrNO, is E.316 (3) Å, highlighting the non-planar arrangement of aromatic rings.

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Abstract: The conformation about the ethene bond [1.316 (3) A] in the title compound, C25H18BrNO, is E. The quinoline ring forms dihedral angles of 67.21 (10) and 71.68 (10)° with the benzene and bromo-substituted benzene rings, respectively. Highlighting the non-planar arrangement of aromatic rings, the dihedral angle formed between the benzene rings is 58.57 (12)°.

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Journal Article•DOI•

J. Appl. Cryst.の発刊に際して

[...]

良二上田

10 Mar 1970

8,159 citations

Journal Article•DOI•

(2E)-3-(4-Chloro-phen-yl)-1-(2,4-dimethyl-quinolin-3-yl)prop-2-en-1-one.

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R. Prasath¹, P. Bhavana¹, Seik Weng Ng², Edward R. T. Tiekink²•Institutions (2)

Birla Institute of Technology and Science¹, University of Malaya²

01 Apr 2011-Acta Crystallographica Section E-structure Reports Online

TL;DR: Two independent molecules comprise the asymmetric unit of the title compound, C20H16ClNO, which differ in the orientation of the chalcone residue with respect to the quinoline ring.

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Abstract: Two independent molecules comprise the asymmetric unit of the title compound, C20H16ClNO, which differ in the orientation of the chalcone residue with respect to the quinoline ring [the C—C—C(=O)—C torsion angles are 69.5 (2) and 86.0 (2)°]. The configuration about each of the ethylene bonds [1.342 (2) and 1.338 (2) A] is E. The three-dimensional crystal structure is stabilized by a combination of C—H⋯O, C—H⋯N, C—H⋯π interactions and π–π contacts between the independent molecules [Cg(C6 of quinoline)⋯Cg(C6 of quinoline) = 3.6719 (11) A].

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6 citations

Cites background from "(2E)-3-(4-Bromo-phen-yl)-1-(2-methy..."

...For related structures, see: Prasath et al. (2010); Kaiser et al. (2009)....
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...In continuation of structural studies of these derivatives (Kaiser et al., 2009; Prasath et al., 2010), the title compound, (I), was investigated....
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Journal Article•DOI•

(2E)-1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)-3-phenylprop-2-en-1-one

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A. J. Viji¹, S. Sarveswari¹, Vijayaparthasarathi Vijayakumar¹, Kong Wai Tan², Edward R. T. Tiekink² - Show less +1 more•Institutions (2)

VIT University¹, University of Malaya²

01 Jul 2010-Acta Crystallographica Section E-structure Reports Online

TL;DR: In the title compound, C25H18ClNO, the conformation about the C=C double bond is E, with the benzene ring forming a dihedral angle of 53.92 (11)° with the quinolinyl residue.

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Abstract: In the title compound, C25H18ClNO, the conformation about the C=C double bond is E. Significant twists are evident in the molecule, with the benzene ring forming a dihedral angle of 53.92 (11)° with the quinolinyl residue. Further, the chalcone residue is approximately perpendicular to the quinolinyl residue [Cq—Cq—Cc—Oc torsion angle = −104.5 (3)°, where q = quinolinyl and c = chalcone]. In the crystal, the presence of C—H⋯O and C—H⋯π interactions leads to supramolecular layers lying parallel to (\overline{1}02).

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4 citations

Cites result from "(2E)-3-(4-Bromo-phen-yl)-1-(2-methy..."

...For a related structure, see: Prasath et al. (2010)....
[...]
...Herein, in continuation of previous studies (Prasath et al., 2010), we describe the crystal structure of a molecule containing both quinoline and chalcone residues, namely, the title compound, (I)....
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Journal Article•DOI•

(2E)-3-(4-Methyl-phen-yl)-1-(2-methyl-4-phenyl-quinolin-3-yl)prop-2-en-1-one monohydrate.

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R. Prasath¹, S. Sarveswari¹, Vijayaparthasarathi Vijayakumar¹, Seik Weng Ng², Edward R. T. Tiekink² - Show less +1 more•Institutions (2)

VIT University¹, University of Malaya²

01 Nov 2010-Acta Crystallographica Section E-structure Reports Online

TL;DR: The title hydrate, C27H23NO2·H2O, features an almost planar quinoline residue (r.m.s. deviation = 0.015 Å) with the benzene and chalcone substituents twisted significantly out of its plane.

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Abstract: The title hydrate, C26H21NO·H2O, exhibits significant twists of the benzene ring [dihedral angle = 87.24 (6)°] and chalcone residue [C—C—C—C torsion angle = −94.46 (17)°] out of the plane through the quinoline ring system. The conformation about the C=C bond [1.341 (2) A] is E. The solvent water molecule forms hydrogen bonds to carbonyl O and quinoline N atoms derived from two molecules and through the application of a centre of inversion, a 16-membered {⋯HOH⋯OC3N}2 synthon is formed to stabilize the resulting tetrameric (two organic molecules plus two water molecules) aggregate. These are connected into a two-dimensional array via two C—H⋯O contacts, also involving the water molecule. The layers stack along the c axis, being linked by C—H⋯π interactions.

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4 citations

Cites background from "(2E)-3-(4-Bromo-phen-yl)-1-(2-methy..."

...The title hydrate, (I), was investigated in continuation of structural studies of chalcones (Prasath et al., 2010)....
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Journal Article•DOI•

(E)-3-(3,5-Dimethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one

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Yoongho Lim¹, Dongsoo Koh²•Institutions (2)

Konkuk University¹, Dongduk Women's University²

01 Apr 2013-Acta Crystallographica Section E-structure Reports Online

TL;DR: In the title molecule, C18H18O4, the dihedral angle between the benzene rings is 52 (7)° and the C=C bond of the central enone group adopts a trans conformation.

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Abstract: In the title molecule, C18H18O4, the dihedral angle between the benzene rings is 52.52 (7)°. The C=C bond of the central enone group adopts a trans conformation. The relative conformation of the two double bonds in the enone group is s-transoid. In the crystal, molecules are linked by pairs of weak C—H⋯O hydrogen bonds, forming inversion dimers.

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4 citations

Cites background from "(2E)-3-(4-Bromo-phen-yl)-1-(2-methy..."

...Few examples of s-transoid conformations have been reported in the literature (Fun et al., 2012; Prasath et al., 2010)....
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...For related structures, see: Fun et al. (2012); Lee et al. (2012); Prasath et al. (2010)....
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References

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Journal Article•DOI•

A short history of SHELX

[...]

George M. Sheldrick¹•Institutions (1)

University of Göttingen¹

01 Jan 2008-Acta Crystallographica Section A

TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.

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Abstract: An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long. SHELXL is the most widely used program for small-molecule refinement and SHELXS and SHELXD are often employed for structure solution despite the availability of objectively superior programs. SHELXL also finds a niche for the refinement of macromolecules against high-resolution or twinned data; SHELXPRO acts as an interface for macromolecular applications. SHELXC, SHELXD and SHELXE are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for high-throughput phasing. This paper could serve as a general literature citation when one or more of the open-source SHELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.

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81,116 citations

"(2E)-3-(4-Bromo-phen-yl)-1-(2-methy..." refers methods in this paper

...Crystal data C25H18BrNO Mr = 428.31 Triclinic, P1 a = 6.6407 (3) Å b = 10.0395 (4) Å c = 15.5193 (6) Å = 92.192 (2) = 95.234 (2) = 105.869 (2) V = 988.92 (7) Å3 Z = 2 Mo K radiation = 2.09 mm 1 T = 293 K 0.28 0.21 0.14 mm Data collection Bruker SMART APEX CCD diffractometer Absorption correction: multi-scan (SADABS; Bruker, 1998) Tmin = 0.596, Tmax = 0.746 15973 measured reflections 3470 independent reflections 2545 reflections with I > 2 (I) Rint = 0.027 Refinement R[F 2 > 2 (F 2)] = 0.033 wR(F 2) = 0.083 S = 1.01 3470 reflections 254 parameters H-atom parameters constrained max = 0.34 e Å 3 min = 0.35 e Å 3 Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: publCIF (Westrip, 2010)....
[...]
...…e Å 3 Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009); molecular graphics: ORTEP-3…...
[...]
...…(Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication:…...
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Journal Article•DOI•

ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)

[...]

Louis J. Farrugia¹•Institutions (1)

University of Glasgow¹

01 Oct 1997-Journal of Applied Crystallography

TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.

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Abstract: Computer Program Abstracts The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. CrysL (1985). 18, 189190] and on the World Wide Web at http://www.iucr. ac. uk/journals/jac/software/. Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known. J. App/. CrysL (1997). 30, 565 ORTEP-3 for Windows a version of ORTEP-III with a Graphical User Interface (GUI)

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19,468 citations

"(2E)-3-(4-Bromo-phen-yl)-1-(2-methy..." refers methods in this paper

...Crystal data C25H18BrNO Mr = 428.31 Triclinic, P1 a = 6.6407 (3) Å b = 10.0395 (4) Å c = 15.5193 (6) Å = 92.192 (2) = 95.234 (2) = 105.869 (2) V = 988.92 (7) Å3 Z = 2 Mo K radiation = 2.09 mm 1 T = 293 K 0.28 0.21 0.14 mm Data collection Bruker SMART APEX CCD diffractometer Absorption correction: multi-scan (SADABS; Bruker, 1998) Tmin = 0.596, Tmax = 0.746 15973 measured reflections 3470 independent reflections 2545 reflections with I > 2 (I) Rint = 0.027 Refinement R[F 2 > 2 (F 2)] = 0.033 wR(F 2) = 0.083 S = 1.01 3470 reflections 254 parameters H-atom parameters constrained max = 0.34 e Å 3 min = 0.35 e Å 3 Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: publCIF (Westrip, 2010)....
[...]
...…data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: publCIF (Westrip, 2010)....
[...]

Journal Article•DOI•

Structure validation in chemical crystallography

[...]

Anthony L. Spek¹•Institutions (1)

Utrecht University¹

01 Feb 2009-Acta Crystallographica Section D-biological Crystallography

TL;DR: This paper reports on the current status of structure validation in chemical crystallography and describes the current state of research in this area.

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Abstract: Automated structure validation was introduced in chemical crystallography about 12 years ago as a tool to assist practitioners with the exponential growth in crystal structure analyses. Validation has since evolved into an easy-to-use checkCIF/PLATON web-based IUCr service. The result of a crystal structure determination has to be supplied as a CIF-formatted computer-readable file. The checking software tests the data in the CIF for completeness, quality and consistency. In addition, the reported structure is checked for incomplete analysis, errors in the analysis and relevant issues to be verified. A validation report is generated in the form of a list of ALERTS on the issues to be corrected, checked or commented on. Structure validation has largely eliminated obvious problems with structure reports published in IUCr journals, such as refinement in a space group of too low symmetry. This paper reports on the current status of structure validation and possible future extensions.

...read moreread less

13,163 citations

"(2E)-3-(4-Bromo-phen-yl)-1-(2-methy..." refers methods in this paper

...…data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: publCIF (Westrip, 2010)....
[...]

Journal Article•DOI•

J. Appl. Cryst.の発刊に際して

[...]

良二上田

10 Mar 1970

8,159 citations

"(2E)-3-(4-Bromo-phen-yl)-1-(2-methy..." refers methods in this paper

...Crystal data C25H18BrNO Mr = 428.31 Triclinic, P1 a = 6.6407 (3) Å b = 10.0395 (4) Å c = 15.5193 (6) Å = 92.192 (2) = 95.234 (2) = 105.869 (2) V = 988.92 (7) Å3 Z = 2 Mo K radiation = 2.09 mm 1 T = 293 K 0.28 0.21 0.14 mm Data collection Bruker SMART APEX CCD diffractometer Absorption correction: multi-scan (SADABS; Bruker, 1998) Tmin = 0.596, Tmax = 0.746 15973 measured reflections 3470 independent reflections 2545 reflections with I > 2 (I) Rint = 0.027 Refinement R[F 2 > 2 (F 2)] = 0.033 wR(F 2) = 0.083 S = 1.01 3470 reflections 254 parameters H-atom parameters constrained max = 0.34 e Å 3 min = 0.35 e Å 3 Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: publCIF (Westrip, 2010)....
[...]
...…data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: publCIF (Westrip, 2010)....
[...]
...…reflections 254 parameters H-atom parameters constrained max = 0.34 e Å 3 min = 0.35 e Å 3 Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure:…...
[...]

Journal Article•DOI•

Quinoline, quinazoline and acridone alkaloids

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Joseph P. Michael¹•Institutions (1)

University of the Witwatersrand¹

01 Jan 1995-Natural Product Reports

TL;DR: This review covers the isolation, structure determination, synthesis and biological activity of quinoline, quinazoline and acridone alkaloids from plant, microbial and animal sources.

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1,687 citations