Information card for entry 2208036

Structure parameters

• Chemical name: c-5-Hydroxy-r-2,c-4-bis(isopropoxycarbonyl)-t-5-methyl-t-3-phenylcyclohexanone
• Formula: C21 H28 O6
• Calculated formula: C21 H28 O6
• SMILES: C1(=O)[C@@H]([C@H]([C@@H]([C@](C1)(C)O)C(=O)OC(C)C)c1ccccc1)C(=O)OC(C)C.C1(=O)[C@H]([C@@H]([C@H]([C@@](C1)(C)O)C(=O)OC(C)C)c1ccccc1)C(=O)OC(C)C
• Title of publication: <i>c</i>-5-Hydroxy-<i>r</i>-2,<i>c</i>-4-bis(isopropoxycarbonyl)-<i>t</i>-5-methyl-<i>t</i>-3-phenylcyclohexanone
• Authors of publication: Hema, R.; Parthasarathi, V.; Ravikumar, K.; Pandiarajan, K.; Murugavel, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o703 - o705
• a: 35.775 ± 0.006 Å
• b: 5.7948 ± 0.001 Å
• c: 20.174 ± 0.003 Å
• α: 90°
• β: 99.893 ± 0.003°
• γ: 90°
• Cell volume: 4120.1 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes