Information card for entry 4029469

Structure parameters

• Formula: C12 H12 N2 O4 S
• Calculated formula: C12 H12 N2 O4 S
• SMILES: c1(c(cccc1)N(=O)=O)S(=O)(=O)N1[C@]([C@H]1C)(C#C)C
• Title of publication: Possible Reason for the Unusual Regioselectivity in Nucleophilic Ring Opening of Trisubstituted Aziridines under Mildly Basic Conditions.
• Authors of publication: Kelley, Brandon T.; Carroll, Patrick; Joullié, Madeleine M
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 5121 - 5133
• a: 7.7299 ± 0.0005 Å
• b: 8.0026 ± 0.0006 Å
• c: 21.4995 ± 0.0016 Å
• α: 90°
• β: 91.981 ± 0.003°
• γ: 90°
• Cell volume: 1329.15 ± 0.16 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No