Information card for entry 4129189

Structure parameters

• Formula: C10 H10 Br N O
• Calculated formula: C10 H10 Br N O
• SMILES: Brc1ccc([C@H]2NC(=O)CC2)cc1
• Title of publication: Non-C2-Symmetric Chiral-at-Ruthenium Catalyst for Highly Efficient Enantioselective Intramolecular C(sp3)‒H Amidation
• Authors of publication: Zhou, Zijun; Chen, Shuming; Hong, Yubiao; Winterling, Erik; Tan, Yuqi; Hemming, Marcel; Harms, Klaus; Houk, K. N.; Meggers, Eric
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 4.807 ± 0.0002 Å
• b: 7.0174 ± 0.0002 Å
• c: 14.3984 ± 0.0006 Å
• α: 90°
• β: 96.901 ± 0.003°
• γ: 90°
• Cell volume: 482.18 ± 0.03 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: 0.0235
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No