Information card for entry 2226339

Structure parameters

• Chemical name: Ethyl (4a<i>R</i>*,7<i>S</i>*,8<i>S</i>*,8a<i>S</i>*)-1-oxo-7-phenyl- 3,4,4a,7,8,8a-hexahydro-1<i>H</i>-isochromene-8-carboxylate
• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: O(CC)C(=O)[C@H]1[C@H](c2ccccc2)C=C[C@H]2[C@@H]1C(=O)OCC2.O(CC)C(=O)[C@@H]1[C@@H](c2ccccc2)C=C[C@@H]2[C@H]1C(=O)OCC2
• Title of publication: Ethyl (4a<i>R</i>*,7<i>S</i>*,8<i>S</i>*,8a<i>S</i>*)-1-oxo-7-phenyl-3,4,4a,7,8,8a-hexahydro-1<i>H</i>-isochromene-8-carboxylate
• Authors of publication: Jiang, Xiu Qing; Wu, Jin-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1367
• a: 15.5513 ± 0.0012 Å
• b: 9.9178 ± 0.0007 Å
• c: 21.1542 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3262.7 ± 0.4 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes