Information card for entry 4031339

Structure parameters

• Formula: C12 H10 Br N O
• Calculated formula: C12 H10 Br N O
• SMILES: Brc1ccc(cc1)[C@H](O)c1cnccc1
• Title of publication: Asymmetric Addition of Pyridyl Aluminum Reagents to Aldehydes Catalyzed by a Titanium(IV) Catalytic System of (R)-H8-BINOLate.
• Authors of publication: Zhang, Lijun; Tu, Bing; Ge, Min; Li, Yimei; Chen, Liangyu; Wang, Wei; Zhou, Shuangliu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 8307 - 8313
• a: 5.839 ± 0.0011 Å
• b: 7.548 ± 0.0014 Å
• c: 24.921 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1098.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No