Information card for entry 7154805

Structure parameters

• Formula: C20 H15 N3 O6
• Calculated formula: C20 H15 N3 O6
• SMILES: O1c2c(OC1)cc([C@H]1c3c([C@@H](N=N#N)[C@H]4COC(=O)[C@H]14)cc1OCOc1c3)cc2.O1c2c(OC1)cc([C@@H]1c3c([C@H](N=N#N)[C@@H]4COC(=O)[C@@H]14)cc1OCOc1c3)cc2
• 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: 8.8536 ± 0.0005 Å
• b: 11.684 ± 0.0007 Å
• c: 16.873 ± 0.001 Å
• α: 90°
• β: 98.782 ± 0.002°
• γ: 90°
• Cell volume: 1724.97 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No