Information card for entry 2011875

Structure parameters

• Chemical name: 4-ethoxycarbonyl-3-hydroxy-3-phenylcyclohexanone
• Formula: C15 H18 O4
• Calculated formula: C15 H18 O4
• SMILES: O=C1C[C@@](O)([C@H](CC1)C(=O)OCC)c1ccccc1
• Title of publication: 4-Ethoxycarbonyl-3-hydroxy-3-phenylcyclohexanone
• Authors of publication: Hernández-Ortega, Simón; Jiménez-Cruz, Federico; Ríos-Olivares, Héctor; Rubio-Arroyo, Manuel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 425 - 427
• a: 10.601 ± 0.002 Å
• b: 8.673 ± 0.002 Å
• c: 15.322 ± 0.005 Å
• α: 90°
• β: 103.81 ± 0.02°
• γ: 90°
• Cell volume: 1368 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.14
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.765
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No