Information card for entry 2230060

Structure parameters

• Chemical name: (8<i>S</i>,9<i>S</i>,10<i>R</i>)-4-(4-Chlorobenzyloxy)-7,8-didehydro-3,7- dimethoxy-17-methylmorphinan-6-one monohydrate
• Formula: C26 H30 Cl N O5
• Calculated formula: C26 H30 Cl N O5
• SMILES: Clc1ccc(cc1)COc1c(OC)ccc2c1[C@@]13[C@@H]([C@@H](N(CC3)C)C2)C=C(OC)C(=O)C1.O
• Title of publication: (8<i>S</i>,9<i>S</i>,10<i>R</i>)-4-(4-Chlorobenzyloxy)-7,8-didehydro-3,7-dimethoxy-17-methylmorphinan-6-one monohydrate
• Authors of publication: Zheng, Xing-Liang; Chen, Shu-Jun; Jiang, Ning-Fei; Zhan, Sue-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1190
• a: 8.8866 ± 0.0004 Å
• b: 14.6386 ± 0.0007 Å
• c: 9.186 ± 0.0004 Å
• α: 90°
• β: 91.618 ± 0.001°
• γ: 90°
• Cell volume: 1194.51 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes