Information card for entry 2223021

Structure parameters

• Chemical name: (3<i>R</i>,4<i>S</i>,5<i>R</i>)-Dimethyl <i>trans</i>-3-(4-bromophenyl)-2-methylisoxazolidine-4,5-dicarboxylate
• Formula: C14 H16 Br N O5
• Calculated formula: C14 H16 Br N O5
• SMILES: c1cc(ccc1[C@@H]1[C@@H](C(=O)OC)[C@H](ON1C)C(=O)OC)Br.c1cc(ccc1[C@H]1[C@H](C(=O)OC)[C@@H](ON1C)C(=O)OC)Br
• Title of publication: Dimethyl <i>trans</i>-3-(4-bromophenyl)-2-methylisoxazolidine-4,5-dicarboxylate
• Authors of publication: Büyükgüngör, Orhan; Yavuz, Serkan; Odabaşoğlu, Mustafa; Özkan, Hamdi; Pamir, Özgür; Yıldırır, Yılmaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2207
• a: 10.902 ± 0.0004 Å
• b: 8.178 ± 0.0003 Å
• c: 17.8127 ± 0.0008 Å
• α: 90°
• β: 101.622 ± 0.003°
• γ: 90°
• Cell volume: 1555.56 ± 0.11 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes