Information card for entry 2222179

Structure parameters

• Chemical name: (1β,2α,3α,7α,11α,13β)-1,3,7,11-Tetraacetoxy-2,13-bis(benzyloxy)- 21-dimethyl-19,21-secohetisan-19-al hemihydrate
• Formula: C43 H47 N O13.5
• Calculated formula: C43 H46 N O13.5
• SMILES: O=C[C@]1(C)[C@H](OC(=O)C)[C@H](OC(=O)c2ccccc2)[C@H]([C@@]23[C@@H]1[C@H]1N([C@@H]2[C@@H]2[C@]4([C@@H]1OC(=O)C)[C@H]3[C@H](OC(=O)C)[C@H]([C@@H]2OC(=O)c1ccccc1)C(=C)C4)C)OC(=O)C.O
• Title of publication: (1β,2α,3α,7α,11α,13β)-1,3,7,11-Tetraacetoxy-2,13-bis(benzyloxy)-21-methyl-19,21-secohetisan-19-al hemihydrate
• Authors of publication: Chen, Feng-Zheng; Xiang, Qing-Xiang; Zhang, Yuan-Qin; Xiong, Jun-Ru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1432
• a: 11.517 ± 0.003 Å
• b: 18.045 ± 0.004 Å
• c: 19.241 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3998.7 ± 1.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• 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: 0.1332
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes