Information card for entry 7112255

Structure parameters

• Formula: C13 H16 Br N O2
• Calculated formula: C13 H16 Br N O2
• SMILES: Brc1ccc(cc1)[C@H](OC(=O)NC(C)C)C=C
• Title of publication: Enantioselective domino reaction of CO2, amines and allyl chlorides under iridium catalysis: formation of allyl carbamates
• Authors of publication: Min Zhang; Xiaoming Zhao; Shengcai Zheng
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4455
• a: 9.448 ± 0.0007 Å
• b: 14.94 ± 0.001 Å
• c: 28.8691 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4075 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1106
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.268
• Weighted residual factors for all reflections included in the refinement: 0.2743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No