Information card for entry 2004301

Structure parameters

• Chemical name: Trans-1-cyano-2-phenylcyclopropanecarboxamide
• Formula: C11 H10 N2 O
• Calculated formula: C11 H10 N2 O
• SMILES: O=C(N)[C@@]1([C@H](C1)c1ccccc1)C#N.O=C(N)[C@]1([C@@H](C1)c1ccccc1)C#N
• Title of publication: <i>trans</i>-1-Cyano-2-phenylcyclopropanecarboxamide
• Authors of publication: Cativiela, C.; Díaz-de-Villegas, M. D.; Gálvez, J. A.; López, M. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2703 - 2705
• a: 9.292 ± 0.002 Å
• b: 10.139 ± 0.002 Å
• c: 10.095 ± 0.002 Å
• α: 90°
• β: 91.59 ± 0.03°
• γ: 90°
• Cell volume: 950.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections: 0.1171
• Weighted residual factors for significantly intense reflections: 0.1005
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No