Information card for entry 2007501

Structure parameters

• Common name: β-dihydroentandrophragmin
• Formula: C44.42 H60.84 O17.71
• Calculated formula: C44.42 H60.84 O17.71
• SMILES: COC(=O)C[C@H]1[C@@]2(C)C[C@]3([C@]1(C)[C@@]14O[C@@]5(O[C@@]4([C@@H]([C@]3([C@H]2OC(=O)[C@@](CC)(O)C)O)OC(=O)C(C)C)[C@@]2(O5)[C@](C[C@H]1OC(=O)[C@@H](CC)C)(C)[C@@H](OC(=O)C2)c1ccoc1)C)O.CC(=O)OCC
• Title of publication: β-Dihydroentandrophragmin‒Ethyl Acetate (1/0.355)
• Authors of publication: Baxter, Robert L.; Dijksma, Fokke J. J.; Gould, Robert O.; Parsons, Simon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1182 - 1184
• a: 11.0341 ± 0.0008 Å
• b: 11.0341 ± 0.0008 Å
• c: 62.874 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6629.4 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No