Information card for entry 2211147

Structure parameters

• Chemical name: 3-Bromo-5-(<i>tert</i>-butyl)-2-(4-isopropylphenyl)- 2-methoxy-1-cyclohexanone
• Formula: C20 H30 Br N O2
• Calculated formula: C20 H30 Br N O2
• SMILES: O/N=C1\C[C@@H](C[C@H]([C@@]1(OC)c1ccc(cc1)C(C)C)Br)C(C)(C)C.O/N=C1\C[C@H](C[C@@H]([C@]1(OC)c1ccc(cc1)C(C)C)Br)C(C)(C)C
• Title of publication: 3-Bromo-5-<i>tert</i>-butyl-2-(4-isopropylphenyl)-2-methoxycyclohexan-1-one oxime
• Authors of publication: M. Periasamy; L. Anjana; S. Athimoolam; A. Ponnusamy; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4899 - o4901
• a: 14.258 ± 0.002 Å
• b: 12.21 ± 0.004 Å
• c: 12.911 ± 0.003 Å
• α: 90°
• β: 109.55 ± 0.02°
• γ: 90°
• Cell volume: 2118.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1678
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes