Information card for entry 2105722

Structure parameters

• Chemical name: Dimethyl (4RS,5RS)-3-(4-nitrophenyl)-4,5-dihydroisoxazole-4,5-dicarboxylate
• Formula: C13 H12 N2 O7
• Calculated formula: C13 H12 N2 O7
• SMILES: N(=O)(=O)c1ccc(cc1)C1=NO[C@H]([C@@H]1C(=O)OC)C(=O)OC.N(=O)(=O)c1ccc(cc1)C1=NO[C@@H]([C@H]1C(=O)OC)C(=O)OC
• Title of publication: A top‒down approach to crystal engineering of a racemic Δ^2^-isoxazoline
• Authors of publication: Lombardo, Giuseppe M.; Rescifina, Antonio; Chiacchio, Ugo; Bacchi, Alessia; Punzo, Francesco
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 172 - 180
• a: 7.2032 ± 0.0002 Å
• b: 6.9183 ± 0.0003 Å
• c: 27.515 ± 0.002 Å
• α: 90°
• β: 92.134 ± 0.004°
• γ: 90°
• Cell volume: 1370.23 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes