Information card for entry 2212371

Structure parameters

• Chemical name: 3-Amino-5,5-dimethyl-2-phenylcyclohex-2-en-1-one
• Formula: C14 H17 N O
• Calculated formula: C14 H17 N O
• SMILES: O=C1CC(CC(=C1c1ccccc1)N)(C)C
• Title of publication: 3-Amino-5,5-dimethyl-2-phenylcyclohex-2-en-1-one
• Authors of publication: Hoong-Kun Fun; Yong-Miao Shen; Jian-Hua Xu; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o462 - o464
• a: 6.1044 ± 0.0001 Å
• b: 10.1495 ± 0.0002 Å
• c: 20.4177 ± 0.0004 Å
• α: 90°
• β: 105.691 ± 0.001°
• γ: 90°
• Cell volume: 1217.87 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes