Information card for entry 4023125

Structure parameters

• Formula: C27 H44 N2 O7 S2
• Calculated formula: C27 H44 N2 O7 S2
• SMILES: [C@@H]([C@@H](Cc1ccccc1)NS(=O)(=O)C(C)(C)C)(O)[C@H]([C@@H](Cc1ccccc1)NS(=O)(=O)C(C)(C)C)O.OC
• 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: 10.2056 ± 0.0002 Å
• b: 10.8445 ± 0.0002 Å
• c: 27.121 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3001.61 ± 0.09 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: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0555
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No