Information card for entry 1513667

Structure parameters

• Common name: RajanBabu1748
• Formula: C14 H15 N3 O3 S
• Calculated formula: C14 H15 N3 O3 S
• SMILES: [C@H]1(CCCC[C@H]1NC(=O)c1ccc(cc1)N(=O)=O)SC#N.[C@@H]1(CCCC[C@@H]1NC(=O)c1ccc(cc1)N(=O)=O)SC#N
• Title of publication: Bimetallic catalysis in the highly enantioselective ring‒opening reactions of aziridines
• Authors of publication: Wu, Bin; Gallucci, Judith C.; Parquette, Jon R.; RajanBabu, T. V.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1102
• a: 7.6612 ± 0.0001 Å
• b: 13.3624 ± 0.0001 Å
• c: 28.3524 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2902.49 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No