Information card for entry 4029467

Structure parameters

• Formula: C11 H15 N O2 S
• Calculated formula: C11 H15 N O2 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1C(C1)(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: 12.4009 ± 0.0005 Å
• b: 7.2781 ± 0.0003 Å
• c: 12.4672 ± 0.0005 Å
• α: 90°
• β: 94.562 ± 0.001°
• γ: 90°
• Cell volume: 1121.66 ± 0.08 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No