Information card for entry 2105601

Structure parameters

• Chemical name: 3-Isopropylamino-5,5-dimethyl-2-cyclohexen-1-one
• Formula: C11 H19 N O
• Calculated formula: C11 H19 N O
• SMILES: CC(NC1=CC(=O)CC(C1)(C)C)C
• 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: 7.139 ± 0.001 Å
• b: 9.08 ± 0.004 Å
• c: 9.194 ± 0.001 Å
• α: 106.22 ± 0.02°
• β: 92.33 ± 0.01°
• γ: 97.9 ± 0.02°
• Cell volume: 564.9 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.72
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No