Information card for entry 2012119

Structure parameters

• Chemical name: 2-cyano-5-phenyl-pent-2-en-4-ynoic acid N-methylamide form (I)
• Formula: C13 H10 N2 O
• Calculated formula: C13 H10 N2 O
• SMILES: O=C(NC)/C(=C/C#Cc1ccccc1)C#N
• Title of publication: Conformational polymorphs of 22-cyano-<i>N</i>-methyl-5-phenylpent-2-en-4-ynamide
• Authors of publication: Borbulevych, Oleg Ya.; Golding, Igor R.; Shchegolikhin, Alexander N.; Klemenkova, Zinaida S.; Antipin, Mikhail Yu.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 996 - 998
• a: 11.9794 ± 0.0018 Å
• b: 8.9951 ± 0.0013 Å
• c: 10.0786 ± 0.0016 Å
• α: 90°
• β: 101.557 ± 0.003°
• γ: 90°
• Cell volume: 1064 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes