Information card for entry 1513666

Structure parameters

• Common name: RajanBabu 1696
• Formula: C21 H17 N5 O3
• Calculated formula: C21 H17 N5 O3
• SMILES: [C@@H]([C@H](c1ccccc1)N=N#N)(c1ccccc1)NC(=O)c1ccc(cc1)N(=O)=O
• 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: 5.1209 ± 0.0001 Å
• b: 13.4823 ± 0.0002 Å
• c: 26.8004 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1850.34 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No