1-Meth­oxy-1,1-di­phenyl­but-2-yne

doi:10.1107/S2414314618004157

Journal Article•DOI•

1-Methoxy-1,1-diphenylbut-2-yne

Nadine Seidel¹, Wilhelm Seichter¹, Edwin Weber¹•Institutions (1)

Freiberg University of Mining and Technology¹

28 Apr 2018-IUCrData (International Union of Crystallography)-Vol. 3, Iss: 4

TL;DR: In the title compound, C17H16O, the phenyl rings are twisted relative to each other at an angle of 85.9°(1)° as mentioned in this paper.

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About: This article is published in IUCrData.The article was published on 2018-04-28 and is currently open access. It has received 1 citations till now.

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Journal Article•DOI•

Metrics for crystallographic diffraction- and fit-data: a review of existing ones and the need for new ones

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J. Henn¹•Institutions (1)

University of Bayreuth¹

08 May 2019-Crystallography Reviews

TL;DR: The focus is on how metrics for single crystal diffraction data can help or prevent not only to describe the data but also to give hints towards unresolved modelling problems, identifying systematic errors and their sources.

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Abstract: In this review the state of the art in metrics for single crystal diffraction data and suggested new developments are described. The focus is on how these metrics can help or prevent not only to describe the data but also to give hints towards unresolved modelling problems, identifying systematic errors and their sources.

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6 citations

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Journal Article•DOI•

A short history of SHELX

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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

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...…2), S 0.040, 0.112, 1.06 No. of reflections 2939 No. of parameters 165 H-atom treatment H-atom parameters constrained max, min (e Å 3) 0.32, 0.31 Computer programs: APEX2 and SAINT-NT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and ORTEP-3 for Windows (Farrugia, 2012)....
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...Crystal data Chemical formula C17H16O Mr 236.30 Crystal system, space group Monoclinic, P21/c Temperature (K) 100 a, b, c (Å) 9.6483 (2), 10.6060 (3), 13.4332 (4) ( ) 104.034 (1) V (Å3) 1333.59 (6) Z 4 Radiation type Mo K (mm 1) 0.07 Crystal size (mm) 0.50 0.46 0.35 Data collection Diffractometer Bruker Kappa goniometer with an APEXII CCD area detector No. of measured, independent and observed [I > 2 (I)] reflections 13834, 2939, 2582 Rint 0.025 (sin / )max (Å 1) 0.641 Refinement R[F 2 > 2 (F 2)], wR(F 2), S 0.040, 0.112, 1.06 No. of reflections 2939 No. of parameters 165 H-atom treatment H-atom parameters constrained max, min (e Å 3) 0.32, 0.31 Computer programs: APEX2 and SAINT-NT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and ORTEP-3 for Windows (Farrugia, 2012)....
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Journal Article•DOI•

Crystal structure refinement with SHELXL

[...]

George M. Sheldrick¹•Institutions (1)

University of Göttingen¹

01 Jan 2015-Acta Crystallographica Section C-crystal Structure Communications

TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.

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Abstract: The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as `a CIF') containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.

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28,425 citations

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...…2), S 0.040, 0.112, 1.06 No. of reflections 2939 No. of parameters 165 H-atom treatment H-atom parameters constrained max, min (e Å 3) 0.32, 0.31 Computer programs: APEX2 and SAINT-NT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and ORTEP-3 for Windows (Farrugia, 2012)....
[...]
...Crystal data Chemical formula C17H16O Mr 236.30 Crystal system, space group Monoclinic, P21/c Temperature (K) 100 a, b, c (Å) 9.6483 (2), 10.6060 (3), 13.4332 (4) ( ) 104.034 (1) V (Å3) 1333.59 (6) Z 4 Radiation type Mo K (mm 1) 0.07 Crystal size (mm) 0.50 0.46 0.35 Data collection Diffractometer Bruker Kappa goniometer with an APEXII CCD area detector No. of measured, independent and observed [I > 2 (I)] reflections 13834, 2939, 2582 Rint 0.025 (sin / )max (Å 1) 0.641 Refinement R[F 2 > 2 (F 2)], wR(F 2), S 0.040, 0.112, 1.06 No. of reflections 2939 No. of parameters 165 H-atom treatment H-atom parameters constrained max, min (e Å 3) 0.32, 0.31 Computer programs: APEX2 and SAINT-NT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and ORTEP-3 for Windows (Farrugia, 2012)....
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Journal Article•DOI•

WinGX and ORTEP for Windows: an update

[...]

Louis J. Farrugia¹•Institutions (1)

University of Glasgow¹

01 Aug 2012-Journal of Applied Crystallography

TL;DR: The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF.

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Abstract: The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF. It includes several well known pieces of software and provides a repository for programs when the original authors no longer wish to, or are unable to, maintain them. It also provides menu items to execute external software, such as the SIR and SHELX suites of programs. The program ORTEP for Windows provides a graphical user interface (GUI) for the classic ORTEP program, which is the original software for the illustration of anisotropic displacement ellipsoids. The GUI code provides input capabilities for a wide variety of file formats, and extra functionality such as geometry calculations and ray-traced outputs. The programs WinGX and ORTEP for Windows have been distributed over the internet for about 15 years, and this article describes some of the more modern features of the programs.

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9,479 citations

Additional excerpts

...…2), S 0.040, 0.112, 1.06 No. of reflections 2939 No. of parameters 165 H-atom treatment H-atom parameters constrained max, min (e Å 3) 0.32, 0.31 Computer programs: APEX2 and SAINT-NT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and ORTEP-3 for Windows (Farrugia, 2012)....
[...]
...Crystal data Chemical formula C17H16O Mr 236.30 Crystal system, space group Monoclinic, P21/c Temperature (K) 100 a, b, c (Å) 9.6483 (2), 10.6060 (3), 13.4332 (4) ( ) 104.034 (1) V (Å3) 1333.59 (6) Z 4 Radiation type Mo K (mm 1) 0.07 Crystal size (mm) 0.50 0.46 0.35 Data collection Diffractometer Bruker Kappa goniometer with an APEXII CCD area detector No. of measured, independent and observed [I > 2 (I)] reflections 13834, 2939, 2582 Rint 0.025 (sin / )max (Å 1) 0.641 Refinement R[F 2 > 2 (F 2)], wR(F 2), S 0.040, 0.112, 1.06 No. of reflections 2939 No. of parameters 165 H-atom treatment H-atom parameters constrained max, min (e Å 3) 0.32, 0.31 Computer programs: APEX2 and SAINT-NT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and ORTEP-3 for Windows (Farrugia, 2012)....
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Monograph•DOI•

The weak hydrogen bond : in structural chemistry and biology

[...]

Gautam R. Desiraju, Thomas Steiner

31 May 2001

TL;DR: In this paper, the weak hydrogen bond in supramolecular chemistry and biological structures is discussed. But weak and non-conventional hydrogen bonds are not considered in this paper.

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Abstract: 1. Introduction 2. Archetypes of the weak hydrogen bond 3. Other weak and non-conventional hydrogen bonds 4. The weak hydrogen bond in supramolecular chemistry 5. The weak hydrogen bond in biological structures 6. Conclusions Appendix

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4,054 citations

Reference Book•DOI•

Supramolecular Chemistry: From Molecules to Nanomaterials

[...]

Philip A. Gale, Jonathan W. Steed

15 Mar 2012

647 citations

1-Meth­oxy-1,1-di­phenyl­but-2-yne

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1-Methoxy-1,1-diphenylbut-2-yne