Information card for entry 4518826

Structure parameters

• Formula: C16 H19 Br Mn N3 O3
• Calculated formula: C16 H19 Br Mn N3 O3
• SMILES: [Mn]1(Br)(C#[O])(C#[O])(C#[O])[n]2c3ccccc3n(c2[C@H](C(C)(C)C)[NH2]1)C
• Title of publication: Amino Acid Derived Chiral Aminobenzimidazole Manganese Catalysts for Asymmetric Transfer Hydrogenation of Ketones
• Authors of publication: Wang, Lixian; Lin, Jin; Sun, Qiangsheng; Xia, Chungu; Sun, Wei
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 8033 - 8041
• a: 10.2602 ± 0.0009 Å
• b: 10.2602 ± 0.0009 Å
• c: 61.043 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5565.2 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No