Information card for entry 2209580

Structure parameters

• Chemical name: (<i>R</i>,<i>S</i>)-5-Carboxymethyl-5-phenyl-3-methylcyclohex-2-enone
• Formula: C15 H16 O3
• Calculated formula: C15 H16 O3
• SMILES: O=C1CC(c2ccccc2)(CC(=C1)C)C(=O)OC
• Title of publication: (<i>R</i>,<i>S</i>)-Methyl 3-methyl-5-oxo-1-phenylcyclohex-3-ene-1-carboxylate
• Authors of publication: Yao, Li-Ying; Zhang, Chen; Wang, Bi-Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2768 - o2769
• a: 9.317 ± 0.004 Å
• b: 12.332 ± 0.005 Å
• c: 12.734 ± 0.005 Å
• α: 67.495 ± 0.016°
• β: 84.826 ± 0.016°
• γ: 74.278 ± 0.016°
• Cell volume: 1301 ± 0.9 ų
• Cell temperature: 298 ± 1 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 significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No