Information card for entry 1554728

Structure parameters

• Formula: C15 H18 Br N O4
• Calculated formula: C15 H18 Br N O4
• SMILES: Brc1c(COC(=O)[C@@H]2[C@@H]([C@@H](CCC2)C(=O)N)O)cccc1
• Title of publication: Highly efficient biocatalytic desymmetrization of meso carbocyclic 1,3-dicarboxamides: a versatile route for enantiopure 1,3-disubstituted cyclohexanes and cyclopentanes
• Authors of publication: Hu, Hui-Juan; Chen, Peng; Ao, Yu-Fei; Wang, Qi-Qiang; Wang, De-Xian; Wang, Mei-Xiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 808
• a: 6.5631 ± 0.0014 Å
• b: 12.796 ± 0.003 Å
• c: 18.385 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1544 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0529
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No