Information card for entry 2232541

Structure parameters

• Chemical name: <i>rac</i>-<i>syn</i>-Diethyl 2-hydroxy-4-oxo-1-phenylcyclohexane-1,2-dicarboxylate
• Formula: C18 H22 O6
• Calculated formula: C18 H22 O6
• SMILES: O=C1C[C@@](O)([C@@](CC1)(C(=O)OCC)c1ccccc1)C(=O)OCC.O=C1C[C@](O)([C@](CC1)(C(=O)OCC)c1ccccc1)C(=O)OCC
• Title of publication: <i>rac</i>-<i>syn</i>-Diethyl 2-hydroxy-4-oxo-1-phenylcyclohexane-1,2-dicarboxylate
• Authors of publication: Wang, Ya-Jun; Ni, Sheng-Liang; Meng, Yue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2977 - o2978
• a: 8.2069 ± 0.001 Å
• b: 9.9393 ± 0.0016 Å
• c: 11.142 ± 0.0017 Å
• α: 87.408 ± 0.01°
• β: 70.61 ± 0.007°
• γ: 78.983 ± 0.009°
• Cell volume: 841.3 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes