Information card for entry 1519328

Structure parameters

• Formula: C23 H24 O9
• Calculated formula: C23 H24 O9
• SMILES: COc1cc2c(cc1OC)[C@@](c1ccc(c(c1)OC)OC)([C@@]1([C@H]2CC(=O)O1)C(=O)OC)O.COc1cc2c(cc1OC)[C@](c1ccc(c(c1)OC)OC)([C@]1([C@@H]2CC(=O)O1)C(=O)OC)O
• Title of publication: Methyl 1,2-(acetoxy-C,O)-3-hydroxy-5,6-dimethoxy-3-(3,4-dimethyloxyphenyl) indan-2-carboxylate
• Authors of publication: Light, Mark E.; Coles, Simon J.; Hursthouse, Michael B.; Subhash, P. V.; Moinuddin, S. G. A.; Kamakshi, C.; Venkateswarlu, R.; Ward, R. S.; Pelter, A.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 70
• a: 14.1493 ± 0.0004 Å
• b: 17.3003 ± 0.0006 Å
• c: 17.434 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4267.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0881
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No