Information card for entry 4126415

Structure parameters

• Formula: C15 H12 Br N3 O
• Calculated formula: C15 H12 Br N3 O
• SMILES: Br[C@H]([C@@H](c1ccccc1)N=N#N)C(=O)c1ccccc1
• Title of publication: Iron-Catalyzed Asymmetric Haloazidation of α,β-Unsaturated Ketones: Construction of Organic Azides with Two Vicinal Stereocenters.
• Authors of publication: Zhou, Pengfei; Lin, Lili; Chen, Long; Zhong, Xia; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 7.4448 ± 0.0002 Å
• b: 5.7199 ± 0.0002 Å
• c: 16.4982 ± 0.0007 Å
• α: 90°
• β: 90.354 ± 0.003°
• γ: 90°
• Cell volume: 702.54 ± 0.04 ų
• Cell temperature: 293.5 ± 0.2 K
• Ambient diffraction temperature: 293.5 ± 0.2 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: 0.0483
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No