Information card for entry 1515147

Structure parameters

• Formula: C21 H15 Br N2 O2
• Calculated formula: C21 H15 Br N2 O2
• SMILES: O1C(=NN([C@@H](C1=O)c1ccc(Br)cc1)c1ccccc1)c1ccccc1
• Title of publication: Catalytic asymmetric α-amination of carboxylic acids using isothioureas
• Authors of publication: Morrill, Louis C.; Lebl, Tomas; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 2088
• a: 8.712 ± 0.002 Å
• b: 12.244 ± 0.003 Å
• c: 16.51 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1761.1 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No