Information card for entry 7218562

Structure parameters

• Formula: C10 H8 Br N3 O2
• Calculated formula: C10 H8 Br N3 O2
• SMILES: Brc1ccc(n2nnc(C(=O)OC)c2)cc1
• Title of publication: Organocatalytic 1,3-dipolar cycloaddition reaction of α,β-unsaturated ketones with azides through iminium catalysis
• Authors of publication: Li, Wenjun; Du, Zhiyun; Zhang, Kun; Wang, Jian
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 781
• a: 11.4437 ± 0.0004 Å
• b: 22.5577 ± 0.0008 Å
• c: 8.1293 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2098.53 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No