Information card for entry 2238342

Structure parameters

• Chemical name: (2<i>S</i>,3<i>S</i>)-3-(3-Bromophenyl)-6,6-dimethyl-2-nitro-2,3,6,7-tetrahydrobenzofuran-4(5<i>H</i>)-one
• Formula: C16 H16 Br N O4
• Calculated formula: C16 H16 Br N O4
• SMILES: [C@H]1([C@H](C2=C(CC(CC2=O)(C)C)O1)c1cccc(c1)Br)N(=O)=O
• Title of publication: (2<i>S</i>,3<i>S</i>)-3-(3-Bromophenyl)-6,6-dimethyl-2-nitro-2,3,6,7-tetrahydrobenzofuran-4(5<i>H</i>)-one
• Authors of publication: Wang, Yifeng; Yao, Minjie; Dong, Kun; Xu, Danqian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1270
• a: 6.6799 ± 0.0007 Å
• b: 7.3713 ± 0.0009 Å
• c: 32.9075 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1620.4 ± 0.3 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: 0.0949
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes