Information card for entry 2200794

Structure parameters

• Formula: C22 H24 N2 O3
• Calculated formula: C22 H24 N2 O3
• SMILES: O(c1c(/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)c(OC)cc(OC)c1)C
• Title of publication: Monoclinic form of 2-{5,5-dimethyl-3-[2-(2,4,6-trimethoxyphenyl)vinyl]cyclohex-2-enylidene}malononitrile
• Authors of publication: Kolev, Tsonko; Glavcheva, Zornitza; Schürmann, Markus; Kleb, Dirk-Christian; Preut, Hans; Bleckmann, Paul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: o964 - o965
• a: 10.713 ± 0.0003 Å
• b: 9.0471 ± 0.0003 Å
• c: 20.6565 ± 0.0007 Å
• α: 90°
• β: 90.1565 ± 0.0013°
• γ: 90°
• Cell volume: 2002.05 ± 0.11 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.167
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes