Information card for entry 7213022

Structure parameters

• Formula: C36 H52 Mn N3 O2
• Calculated formula: C36 H52 Mn N3 O2
• SMILES: [Mn]123(#N)Oc4c(cc(cc4C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Enantioselective α-amination of ketones mediated by chiral nitridomanganese(V) complexes using ammonia as the terminal nitrogen source
• Authors of publication: Svenstrup, Niels; Bøgevig, Anders; Hazell, Rita G.; Jørgensen, Karl Anker
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 1559
• a: 9.9795 ± 0.0004 Å
• b: 13.4234 ± 0.0006 Å
• c: 14.6685 ± 0.0006 Å
• α: 63.144 ± 0.001°
• β: 78.596 ± 0.001°
• γ: 71.541 ± 0.001°
• Cell volume: 1659.37 ± 0.12 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No