Information card for entry 2241076

Structure parameters

• Chemical name: (3<i>S</i>*,4<i>S</i>*,4a<i>S</i>*,5<i>R</i>*,6<i>R</i>*,6a<i>S</i>*,7<i>R</i>*,11a<i>S</i>*,11b<i>R</i>*)-5,6-Bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-<i>b</i>]furan-4-carboxylic acid methanol monosolvate
• Formula: C35 H40 O10
• Calculated formula: C35 H40 O10
• SMILES: o1ccc2c1C[C@H]1[C@H]([C@H]2C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@]2(O)[C@]1(C)CC[C@H](O)[C@]2(C)C(=O)O.OC
• Title of publication: Crystal structure of (3<i>S</i>*,4<i>S</i>*,4a<i>S</i>*,5<i>R</i>*,6<i>R</i>*,6a<i>S</i>*,7<i>R</i>*,11a<i>S</i>*,11b<i>R</i>*)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-<i>b</i>]furan-4-carboxylic acid methanol monosolvate
• Authors of publication: Siddiqui, Sadaf; Erharuyi, Osayemwenre; Falodun, Abiodun; Choudhary, M. Iqbal; Yousuf, Sammer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o739 - o740
• a: 11.7943 ± 0.0006 Å
• b: 13.5934 ± 0.0007 Å
• c: 19.2988 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3094.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes