Information card for entry 2105596

Structure parameters

• Chemical name: 3-Phenylamino-2-cyclohexen-1-one
• Formula: C12 H13 N O
• Calculated formula: C12 H13 N O
• SMILES: O=C1CCCC(=C1)Nc1ccccc1
• Title of publication: Intermolecular N-H···O Hydrogen Bonding Assisted by Resonance. II. Self Assembly of Hydrogen-Bonded Secondary Enaminones in Supramolecular Catemers
• Authors of publication: Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 50 - 65
• a: 6.112 ± 0.003 Å
• b: 11.173 ± 0.001 Å
• c: 14.428 ± 0.002 Å
• α: 90°
• β: 90.79 ± 0.03°
• γ: 90°
• Cell volume: 985.2 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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 significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 2.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No