Information card for entry 4023127

Structure parameters

• Formula: C12 H23 N O2 S
• Calculated formula: C12 H23 N O2 S
• SMILES: N([C@@H]1CC[C@H]2C([C@@H]12)(C)C)S(=O)(=O)C(C)(C)C.N([C@H]1CC[C@@H]2C([C@H]12)(C)C)S(=O)(=O)C(C)(C)C
• Title of publication: Dimerization and Isomerization Reactions of α-Lithiated Terminal Aziridines
• Authors of publication: David M. Hodgson; Philip G. Humphreys; Steven M. Miles; Christopher A. J. Brierley; John G. Ward
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 10009 - 10021
• a: 22.0101 ± 0.0006 Å
• b: 6.2216 ± 0.0002 Å
• c: 9.5931 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1313.66 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections included in the refinement: 0.0309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No