Information card for entry 2105602

Structure parameters

• Chemical name: 3-Phenylamino-5,5-dimethyl-2-cyclohexen-1-one
• Formula: C14 H17 N O
• Calculated formula: C14 H17 N O
• SMILES: O=C1C=C(CC(C1)(C)C)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: 9.493 ± 0.001 Å
• b: 13.061 ± 0.003 Å
• c: 10.305 ± 0.001 Å
• α: 90°
• β: 105.51 ± 0.01°
• γ: 90°
• Cell volume: 1231.2 ± 0.3 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 2.14
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No