Information card for entry 1556393

Structure parameters

• Formula: C16 H16 Br N3 O
• Calculated formula: C16 H16 Br N3 O
• SMILES: Brc1ccc([C@H](O)[C@@H](C)Cn2nnc3c2cccc3)cc1
• Title of publication: Chiral primary amine catalysed asymmetric conjugate addition of azoles to α-substituted vinyl ketones
• Authors of publication: Fu, Niankai; Zhang, Long; Luo, Sanzhong; Cheng, Jin-Pei
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 68
• a: 9.466 ± 0.006 Å
• b: 12.4249 ± 0.0008 Å
• c: 13.3396 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1568.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0299
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No