Information card for entry 2206152

Structure parameters

• Chemical name: 5,6,6a,7,8,8a-Hexahydro-6a,7-dihydroxy-13bH-indeno[2,1-c]phenanthren- 9(13cH)-one hemihydrate
• Formula: C21 H21 O3.5
• Calculated formula: C21 H21 O3.5
• SMILES: O[C@@]12[C@@H](O)C[C@@H]3C(=O)c4ccccc4[C@@H]3[C@@H]1c1ccccc1CC2.O[C@]12[C@H](O)C[C@H]3C(=O)c4ccccc4[C@H]3[C@H]1c1ccccc1CC2.O
• Title of publication: 5,6,6a,7,8,8a-Hexahydro-6a,7-dihydroxy-13b<i>H</i>-indeno[2,1-<i>c</i>]phenanthren-9(13c<i>H</i>)-one hemihydrate
• Authors of publication: Hong-Tao Mu; Lin Liu; Hai-Bin Song; He-Yang Li; Wen-Bin Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2216 - o2218
• a: 27.942 ± 0.009 Å
• b: 14.203 ± 0.006 Å
• c: 8.353 ± 0.003 Å
• α: 90°
• β: 90.291 ± 0.006°
• γ: 90°
• Cell volume: 3315 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes