Information card for entry 2221999

Structure parameters

• Chemical name: 4,5,7-Trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[3-(2,4,5- trimethoxyphenyl)pentan-2-yl]indane acetone 0.858-solvate
• Formula: C38.574 H53.148 O9.858
• Calculated formula: C38.574 H53.148 O9.858
• SMILES: CC(=O)C.COc1cc(OC)c(cc1[C@@H]([C@@H]([C@@H]1[C@@H](C)[C@@H](c2c1c(OC)cc(c2OC)OC)c1cc(OC)c(cc1OC)OC)C)CC)OC.CC(=O)C.COc1cc(OC)c(cc1[C@H]([C@H]([C@H]1[C@H](C)[C@H](c2c1c(OC)cc(c2OC)OC)c1cc(OC)c(cc1OC)OC)C)CC)OC
• Title of publication: 4,5,7-Trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1-[3-(2,4,5-trimethoxyphenyl)pentan-2-yl]indane acetone 0.858-solvate
• Authors of publication: Liu, Chang; Xu, Guangyu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1379
• a: 8.9234 ± 0.001 Å
• b: 13.2672 ± 0.0014 Å
• c: 16.3992 ± 0.0018 Å
• α: 87.757 ± 0.002°
• β: 80.09 ± 0.0001°
• γ: 76.022 ± 0.0001°
• Cell volume: 1855.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1057
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes