Information card for entry 7106162

Structure parameters

• Formula: C19 H17 Cl2 N3 O5 S
• Calculated formula: C19 H17 Cl2 N3 O5 S
• SMILES: S(c1c(Cl)cccc1Cl)[C@@H]1CCCC[C@H]1NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Guanidine-Catalyzed Enantioselective Desymmetrization of meso-Aziridines
• Authors of publication: Yan Zhang; Choon Wee Kee; Richmond Lee; Xiao Fu; Julian Ying-Teck Soh; Esther Mun Foong Loh; Kuo-Wei Huang; Choon-Hong Tan
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3897
• a: 8.4505 ± 0.0006 Å
• b: 6.8838 ± 0.0005 Å
• c: 17.806 ± 0.0013 Å
• α: 90°
• β: 101.79 ± 0.002°
• γ: 90°
• Cell volume: 1013.95 ± 0.13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No