Information card for entry 2211583

Structure parameters

• Chemical name: Obacunone
• Formula: C26 H30 O7
• Calculated formula: C26 H30 O7
• SMILES: O1C(=O)C=C[C@@]2([C@@H]3[C@@](C(=O)C[C@H]2C1(C)C)([C@]12O[C@@H]2C(=O)O[C@H]([C@@]1(CC3)C)c1cocc1)C)C
• Title of publication: Obacunone
• Authors of publication: Xiang Zhou; Cheng Ji; Jie Fu; Ting Chen; Li, Yu-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5544 - o5546
• a: 12.531 ± 0.002 Å
• b: 23.041 ± 0.005 Å
• c: 23.649 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6828 ± 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: 0.1019
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes