Information card for entry 4119512

Structure parameters

• Formula: C21 H19 Br N2 O2 S
• Calculated formula: C21 H19 Br N2 O2 S
• SMILES: Brc1ccc(cc1)[C@@H]1N(S(=O)(=O)c2ccc(cc2)C)N1Cc1ccccc1
• Title of publication: Catalytic Asymmetric Diaziridination
• Authors of publication: Lennart Lykke; Kim Søholm Halskov; Bjørn Dreiø Carlsen; Victor X. Chen; Karl Anker Jørgensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4692 - 4695
• a: 7.393 ± 0.001 Å
• b: 13.6537 ± 0.0019 Å
• c: 19.656 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1984.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.1377
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No