Information card for entry 2011312

Structure parameters

• Chemical name: (±)-cis-2-(3-Oxo-1,3,4,5,6,7-hexahydroisobenzofuran-1-yl)- cyclohexanecarboxylic acid
• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O=C([C@@H]1CCCC[C@@H]1[C@H]1OC(C2=C1CCCC2)=O)O.O=C([C@H]1CCCC[C@H]1[C@@H]1OC(C2=C1CCCC2)=O)O
• Title of publication: Two diastereomers of (±)-<i>cis</i>-2-(3-oxo-1,3,4,5,6,7-hexahydroisobenzofuran-1-yl)cyclohexanecarboxylic acid
• Authors of publication: Newman, Jacob M.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1152 - 1154
• a: 6.652 ± 0.002 Å
• b: 10.616 ± 0.004 Å
• c: 11.038 ± 0.004 Å
• α: 66.18 ± 0.01°
• β: 88.2 ± 0.01°
• γ: 85.61 ± 0.02°
• Cell volume: 711 ± 0.4 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: 0.059
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes