Information card for entry 2008536

Structure parameters

• Chemical name: N-phenylamide of 2-cyano-5-phenylpent-2-en-4-ynoic acid
• Formula: C18 H12 N2 O
• Calculated formula: C18 H12 N2 O
• SMILES: N#C\C(=C/C#Cc1ccccc1)C(=O)Nc1ccccc1
• Title of publication: The <i>N</i>-phenylamide of 2-cyano-5-phenylpent-2-en-4-ynoic acid
• Authors of publication: Borbulevych, Oleg Ya.; Golding, Igor R.; Kharitonkin, Andrey B.; Shishkin, Oleg V.; Gololobov, Yuriy G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 1019 - 1020
• a: 11.662 ± 0.005 Å
• b: 14.323 ± 0.007 Å
• c: 8.7 ± 0.004 Å
• α: 90 ± 0.03°
• β: 94.57 ± 0.04°
• γ: 90 ± 0.03°
• Cell volume: 1448.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1255
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections: 0.86
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes