Information card for entry 1516055

Structure parameters

• Chemical name: (3aS,4R,5R,10bS)-5-(benzo[d][1,3]dioxol-5-yl)-10-methoxy-1-oxo-1,3,3a,4,5,10b- hexahydrofuro[3',4':5,6]naphtho[2,3-d][1,3]dioxole-4-carboxylic acid compound with propan-2-one (2:1)
• Formula: C23.5 H21 O9.5
• Calculated formula: C23.5 H21 O9.5
• SMILES: O1C(=O)[C@H]2[C@@H](C1)[C@@H]([C@@H](c1c2c(OC)c2OCOc2c1)c1cc2OCOc2cc1)C(=O)O.C(=O)(C)C
• Title of publication: Cytotoxic lignans from fruits of Cleistanthus indochinensis: synthesis of cleistantoxin derivatives.
• Authors of publication: Thanh, Van Trinh Thi; Pham, Van Cuong; Mai, Huong Doan Thi; Litaudon, Marc; Guéritte, Françoise; Retailleau, Pascal; Nguyen, Van Hung; Chau, Van Minh
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 9
• Pages of publication: 1578 - 1583
• a: 10.876 ± 0.003 Å
• b: 6.7384 ± 0.0017 Å
• c: 14.743 ± 0.003 Å
• α: 90°
• β: 92.481 ± 0.012°
• γ: 90°
• Cell volume: 1079.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No