Information card for entry 2238411

Structure parameters

• Chemical name: (2<i>S</i>,3<i>R</i>)-3-(2-Bromophenyl)-2-nitro-2,3,6,7-tetrahydro-1-benzofuran-4(5<i>H</i>)-one
• Formula: C14 H12 Br N O4
• Calculated formula: C14 H12 Br N O4
• SMILES: [C@H]1([C@H](C2=C(CCCC2=O)O1)c1ccccc1Br)N(=O)=O
• Title of publication: (2<i>S</i>,3<i>R</i>)-3-(2-Bromophenyl)-2-nitro-2,3,6,7-tetrahydro-1-benzofuran-4(5<i>H</i>)-one
• Authors of publication: Wang, Yifeng; Lou, Liuliu; Dong, Kun; Xu, Danqian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1197
• a: 7.2162 ± 0.0008 Å
• b: 7.3372 ± 0.0008 Å
• c: 25.9727 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1375.2 ± 0.2 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• 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: 0.1106
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes