Information card for entry 7151900

Structure parameters

• Formula: C22 H32 O8
• Calculated formula: C22 H32 O8
• SMILES: O[C@H]1CCC([C@H]2[C@H](O)[C@]3(OC[C@@]12[C@H]1[C@@]23[C@H](O)[C@@H](CC1)C(=O)C2=O)O)(C)C.O=C(C)C
• 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: 26.995 ± 0.005 Å
• b: 6.0828 ± 0.0012 Å
• c: 14.322 ± 0.003 Å
• α: 90°
• β: 117.723 ± 0.003°
• γ: 90°
• Cell volume: 2081.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No