Information card for entry 2211009

Structure parameters

• Chemical name: Configurational and Conformational assignment in 1-Acetoxy-2-hydroxy-2-(2-methylphenyl)cyclohexane
• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O([C@@H]1[C@](O)(CCCC1)c1c(cccc1)C)C(=O)C.O([C@H]1[C@@](O)(CCCC1)c1c(cccc1)C)C(=O)C
• Title of publication: 2-Hydroxy-2-(2-methylphenyl)cyclohexyl acetate
• Authors of publication: M. Periasamy; N. Subbulakshmi; J. Suresh; A. Ponnuswamy; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4966 - o4968
• a: 5.986 ± 0.001 Å
• b: 7.656 ± 0.003 Å
• c: 15.552 ± 0.001 Å
• α: 95.62 ± 0.02°
• β: 92.77 ± 0.01°
• γ: 110.94 ± 0.03°
• Cell volume: 659.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes