Information card for entry 7151901

Structure parameters

• Formula: C19.5 H28 O8.5
• Calculated formula: C19.5 H28 O8.5
• SMILES: O[C@H]1CCC([C@H]2[C@@H]3OC(=O)[C@@]45[C@@]3(OC[C@@]12[C@@H]4CC[C@H]([C@H]5O)C(=O)O)O)(C)C.OC
• Title of publication: Synthesis and revision of stereochemistry of rubescensin S
• Authors of publication: Zhang, Mei; Zhang, Yangming; Lu, Wei; Nan, Fa-Jun
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 4436
• a: 9.6172 ± 0.0017 Å
• b: 14.543 ± 0.003 Å
• c: 27.025 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3779.8 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No