Information card for entry 1503437

Structure parameters

• Formula: C11 H12 Br N O3
• Calculated formula: C11 H12 Br N O3
• SMILES: Brc1ccc([C@@H]([C@@H](C=O)C)CN(=O)=O)cc1
• Title of publication: Chemzymes: a new class of structurally rigid tricyclic amphibian organocatalyst inspired by natural product.
• Authors of publication: Xiao, Jian; Xu, Feng-Xia; Lu, Yun-Peng; Loh, Teck-Peng
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1220 - 1223
• a: 10.6835 ± 0.0006 Å
• b: 8.7762 ± 0.0005 Å
• c: 12.7768 ± 0.0007 Å
• α: 90°
• β: 97.709 ± 0.004°
• γ: 90°
• Cell volume: 1187.13 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No