Information card for entry 1517511

Structure parameters

• Formula: C20 H24 N2 O4 S2
• Calculated formula: C20 H24 N2 O4 S2
• SMILES: S(=O)(=O)(N[C@@H](CC=C)[C@H]1N(S(=O)(=O)c2ccc(cc2)C)C1)c1ccc(cc1)C
• Title of publication: Ring-opening and -expansion of 2,2'-biaziridine: access to diverse enantiopure linear and bicyclic vicinal diamines.
• Authors of publication: Bailey, Stephen J.; Wales, Steven M.; Willis, Anthony C.; Keller, Paul A.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4344 - 4347
• a: 10.3346 ± 0.0001 Å
• b: 10.9278 ± 0.0002 Å
• c: 18.3511 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2072.47 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No