Information card for entry 7156640

Structure parameters

• Formula: C14 H14 Br N O6
• Calculated formula: C14 H14 Br N O6
• Title of publication: Diastereoselective synthesis of 3,3-disubstituted 3-nitro-4-chromanone derivatives as potential antitumor agents.
• Authors of publication: Chen, Huiqing; Xie, Jia; Xing, Dong; Wang, Jinping; Tang, Jie; Yi, Zhengfang; Xia, Fei; Qiu, Wen-Wei; Yang, Fan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1062 - 1066
• a: 10.1785 ± 0.0003 Å
• b: 11.8901 ± 0.0004 Å
• c: 25.9949 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3145.99 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No