Information card for entry 8102460

Structure parameters

• Chemical name: 5,5-dimethyl-3-(naphthalen-1-ylamino)cyclohex-2-enone
• Formula: C18 H19 N O
• Calculated formula: C18 H19 N O
• SMILES: O=C1C=C(Nc2c3c(cccc3)ccc2)CC(C1)(C)C
• Title of publication: Crystal structure of 5,5-dimethyl-3-(naphthalen-1-ylamino)cyclohex-2-enone, C18H19NO
• Authors of publication: Li-Tao An; Lin Zhao; Xiang Shen; Shoukang Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 3
• Pages of publication: 415
• a: 12.9788 ± 0.0005 Å
• b: 11.6772 ± 0.0005 Å
• c: 10.6376 ± 0.0004 Å
• α: 90°
• β: 112.6 ± 0.003°
• γ: 90°
• Cell volume: 1488.39 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No