Information card for entry 1507845

Structure parameters

• Formula: C22 H21 Br N O3
• Calculated formula: C22 H20 Br N O3
• SMILES: Brc1ccc(C(=O)OC[C@H](c2ccccc2)Nc2ccc(cc2)OC)cc1
• Title of publication: Chiral phosphoric acid catalyzed enantioselective transfer deuteration of ketimines by use of benzothiazoline as a deuterium donor: synthesis of optically active deuterated amines.
• Authors of publication: Sakamoto, Tsubasa; Mori, Keiji; Akiyama, Takahiko
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3312 - 3315
• a: 13.467 ± 0.007 Å
• b: 5.711 ± 0.003 Å
• c: 13.534 ± 0.007 Å
• α: 90°
• β: 113.897 ± 0.005°
• γ: 90°
• Cell volume: 951.7 ± 0.9 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1254
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No