Information card for entry 4506586

Structure parameters

• Formula: C11 H8 Br N3 O3
• Calculated formula: C11 H8 Br N3 O3
• SMILES: Brc1ccc2OC(=C([C@H](c2c1)CN(=O)=O)C#N)N
• Title of publication: Enantioselective Organocatalytic Conjugate Addition of Nitroalkanes to Electrophilic 2-Iminochromenes
• Authors of publication: Li, Wenjun; Liu, Hui; Jiang, Xuefeng; Wang, Jian
• Journal of publication: ACS Catalysis
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1535
• a: 9.4259 ± 0.0017 Å
• b: 5.1093 ± 0.001 Å
• c: 12.799 ± 0.002 Å
• α: 90°
• β: 110.279 ± 0.003°
• γ: 90°
• Cell volume: 578.19 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No