Information card for entry 4037227

Structure parameters

• Formula: C13 H12 Br Cl N2
• Calculated formula: C13 H12 Br Cl N2
• SMILES: Brc1nc([C@@H](Nc2ccc(Cl)cc2)C)ccc1
• Title of publication: Chiral Phosphoric Acid-Catalyzed Enantioselective Reductive Amination of 2-Pyridyl Ketones: Construction of Structurally Chiral Pyridine-Based Ligands.
• Authors of publication: Abudu Rexit, Abulikemu; Luo, Shiwei; Mailikezati, Maihemuti
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11384 - 11388
• a: 6.0753 ± 0.0002 Å
• b: 8.4967 ± 0.0004 Å
• c: 25.3797 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1310.1 ± 0.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No