Information card for entry 7154804

Structure parameters

• Formula: C22 H18 O8
• Calculated formula: C22 H18 O8
• SMILES: O=C(O[C@@H]1[C@@H]2[C@@H]([C@H](c3cc4OCOc4cc13)c1ccc3OCOc3c1)C(=O)OC2)C.O=C(O[C@H]1[C@H]2[C@H]([C@@H](c3cc4OCOc4cc13)c1ccc3OCOc3c1)C(=O)OC2)C
• Title of publication: Design, synthesis and anticancer activities of novel otobain derivatives.
• Authors of publication: Li, Zhongzhou; Su, Hui; Yu, Weiwei; Li, Xinjun; Cheng, Hao; Liu, Mingyao; Pang, Xiufeng; Zou, Xinzhuo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 277 - 287
• a: 9.4301 ± 0.0006 Å
• b: 9.8683 ± 0.0006 Å
• c: 11.5227 ± 0.0008 Å
• α: 81.308 ± 0.002°
• β: 68.13 ± 0.002°
• γ: 68.113 ± 0.002°
• Cell volume: 923.3 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No