Information card for entry 2105597

Structure parameters

• Chemical name: 3-(4-Methoxyphenylamino)-2-cyclohexen-1-one
• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: COc1ccc(cc1)NC1=CC(=O)CCC1
• 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: 5.226 ± 0.002 Å
• b: 14.047 ± 0.002 Å
• c: 16.134 ± 0.002 Å
• α: 90°
• β: 96.48 ± 0.02°
• γ: 90°
• Cell volume: 1176.8 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 2.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No