Information card for entry 1562564

Structure parameters

• Chemical name: Ethyl 2-cyano-2-{(<i>Z</i>)-2-[2,2-dicyano-1-(4-methylphenyl)ethyl]cyclohexylidene}acetate
• Formula: C22 H23 N3 O2
• Calculated formula: C22 H23 N3 O2
• SMILES: O=C(OCC)C(=C\1[C@@H](CCCC1)[C@@H](C(C#N)C#N)c1ccc(cc1)C)\C#N.O=C(OCC)C(=C\1[C@H](CCCC1)[C@H](C(C#N)C#N)c1ccc(cc1)C)\C#N
• Title of publication: Ethyl 2-cyano-2-{(<i>Z</i>)-2-[2,2-dicyano-1-(4-methylphenyl)ethyl]cyclohexylidene}acetate
• Authors of publication: Sivapriya, S.; Priyanka, S.; Gopalakrishnan, M.; Manikandan, H.; Selvanayagam, S.
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 5
• Pages of publication: x210500
• a: 8.4465 ± 0.0003 Å
• b: 10.296 ± 0.0004 Å
• c: 12.1699 ± 0.0004 Å
• α: 91.24 ± 0.001°
• β: 95.072 ± 0.001°
• γ: 92.102 ± 0.001°
• Cell volume: 1053.17 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes