2‐{3‐[2‐(2,4‐Dimethoxyphenyl)vinyl]‐5,5‐dimethylcyclohex‐2‐enylidene}malononitrile
01 Oct 2002-Acta Crystallographica Section E-structure Reports Online (Munksgaard International Publishers)-Vol. 58, Iss: 10
TL;DR: The C21H22N2O2 compound is nearly planar, with the exception of the C(CH3)2 group as discussed by the authors, where the disubstituted C atom is displaced by 0.602
Abstract: The molecule of the title compound, C21H22N2O2, is nearly planar, with the exception of the C(CH3)2 group; the disubstituted C atom is displaced by 0.602 (2) A from the mean plane [maximum deviation from planarity 0.196 (2) A] through the remaining non-H atoms of the molecule.
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TL;DR: In this article, the second-order optical properties of anionic 3-dicyanomethylen-5,5-dimethyle-1-[2-(4-hydroxyphenyl)ethenyl)]-cyclohexene (1 ) with crystalline sizes from 10nm to 300nm were studied.
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TL;DR: In this article, the push-pull character of a series of para-phenyl substituted isophorone chromophores has been quantified by the 13C chemical shift difference of the three conjugated partial CC double bonds and the quotient of the occupations of both the bonding and anti-bonding orbitals of these double bonds as well.
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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.
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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TL;DR: The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones.
Abstract: The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant 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. Cryst. (1985). 18, 189± 190] and on the World Wide Web at http://www.iucr. org/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.
18,151 citations
TL;DR: In this article, a phase annealing method, related to the simulated-annealing approach in other optimization problems, is proposed and it is shown that it can result in an improvement of up to an order of magnitude in the chances of solving large structures at atomic resolution.
Abstract: A number of extensions to the multisolution approach to the crystallographic phase problem are discussed in which the negative quartet relations play an important role. A phase annealing method, related to the simulated annealing approach in other optimization problems, is proposed and it is shown that it can result in an improvement of up to an order of magnitude in the chances of solving large structures at atomic resolution. The ideas presented here are incorporated in the program system SHELX-90; the philosophical and mathematical background to the direct-methods part (SHELXS) of this system is described.
14,787 citations
TL;DR: The halochromie properties of solvatochromes 6b, 6l, 6p, and 6r and of halochrome 6t are discussed in this paper.
Abstract: Das Anion der p-Hydroxy-phenylverbindung 6f lost sich in Wasser mit roter, in Methanol mit purpurroter, in Athanol mit violetter und in Isopropylalkohol mit blauer Farbe.Losungen in Aceton werden auf Zusatz von wenig Base grun, mit mehr wasr. Alkali blau. Die halo-chrome Solvatochromie von 6b, 6l, 6p und 6r, die Halochromie von 6t(Tab. 1) sowie die Darstellung der Verbindungen 6a–6v wird erganzt durch weitere UV-VIS- und IR-Daten.
80 mμ-Solvatochromy of Arylidene Isophorone Derivatives in Different Alcohols
6f in form of its resonance-stabilized anion exhibits a strong negative solvatochromy: solutions in water are red, in methanol purple-red, in ethanol violet, and in isopropyl alcohol blue; solutions in acetone become green on addition of a small amount of base and blue with more alkali. Table 1 lists halochromie properties of solvatochromes 6b, 6l, 6p, and 6r and of halochrome 6t. Some additional u.v.-vis. and i. r. data are given. Compounds 6a–6v were synthesised.
40 citations