Information card for entry 7204242

Structure parameters

• Common name: spirocaesalmin
• Formula: C25 H34 O10
• Calculated formula: C25 H34 O10
• SMILES: O([C@H]1CCC([C@]2(O)C[C@H](OC(=O)C)[C@@H]3[C@@H]([C@@]12C)C[C@]1(C(=O)O[C@@H]2O[C@H]12)[C@H]3C(=O)OC)(C)C)C(=O)C
• Title of publication: Isolation and characterization of spirocaesalmin, a novel rearranged vouacapane diterpenoid from Caesalpinia minax Hance
• Authors of publication: Jiang, Ren-Wang; Ma, Shuang-Cheng; But, Paul P. H.; Mak, Thomas C. W.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 22
• Pages of publication: 2920
• a: 11.8436 ± 0.0006 Å
• b: 12.9482 ± 0.0006 Å
• c: 16.3048 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2500.4 ± 0.2 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: 0.0645
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No