Information card for entry 2237827

Structure parameters

• Chemical name: (4a<i>R</i>,9<i>R</i>,9a<i>R</i>)-7-Bromo-9-nitromethyl-2,3,4,4a,9,9a-hexahydro-1<i>H</i>-xanthen-1-one
• Formula: C14 H14 Br N O4
• Calculated formula: C14 H14 Br N O4
• SMILES: c1(ccc2c([C@@H]([C@@H]3[C@@H](CCCC3=O)O2)CN(=O)=O)c1)Br
• Title of publication: (4a<i>R</i>,9<i>R</i>,9a<i>R</i>)-7-Bromo-9-nitromethyl-2,3,4,4a,9,9a-hexahydro-1<i>H</i>-xanthen-1-one
• Authors of publication: Wu, Chao; Guo, Yan-Jun; Xia, Ai-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o794
• a: 10.3457 ± 0.0007 Å
• b: 5.4662 ± 0.0005 Å
• c: 13.2446 ± 0.0012 Å
• α: 90°
• β: 102.849 ± 0.002°
• γ: 90°
• Cell volume: 730.25 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes