Information card for entry 2232132

Structure parameters

• Common name: deacetylnomilin monohydrate
• Chemical name: 1-hydroxy-1,2-dihydroobacunoic acid 3,4-lactone monohydrate
• Formula: C26 H34 O9
• Calculated formula: C26 H34 O9
• SMILES: O=C1C[C@H](O)[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C.O
• Title of publication: Deacetylnomilin monohydrate
• Authors of publication: Li, Guo-Qiang; Ye, Yong-Shu; Yang, Yi-Ting; Luo, Hu-Jie; Li, Yao-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2561
• a: 10.6037 ± 0.0002 Å
• b: 13.6564 ± 0.0003 Å
• c: 16.2893 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2358.83 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes