Information card for entry 4023124

Structure parameters

• Chemical name: (2E,1S,4S)-N,N'-bis-(tert-butylsulfonyl)-1,4-dicyclohexyl-but-2-ene-1,4-diamine
• Formula: C24 H46 N2 O4 S2
• Calculated formula: C24 H46 N2 O4 S2
• SMILES: C(=C\[C@H](C1CCCCC1)NS(=O)(=O)C(C)(C)C)/[C@H](C1CCCCC1)NS(=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: 12.0205 ± 0.0002 Å
• b: 9.4 ± 0.0002 Å
• c: 12.7518 ± 0.0003 Å
• α: 90°
• β: 112.657 ± 0.001°
• γ: 90°
• Cell volume: 1329.67 ± 0.05 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: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections included in the refinement: 0.0344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No