Information card for entry 1517510

Structure parameters

• Formula: C24 H25 Br N2 O4 S2
• Calculated formula: C24 H25 Br N2 O4 S2
• SMILES: Brc1c(C[C@H]2N(S(=O)(=O)c3ccc(cc3)C)[C@H]2CNS(=O)(=O)c2ccc(cc2)C)cccc1
• 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: 14.4613 ± 0.0007 Å
• b: 11.6161 ± 0.0004 Å
• c: 15.1339 ± 0.0008 Å
• α: 90°
• β: 106.069 ± 0.0017°
• γ: 90°
• Cell volume: 2442.9 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections: 0.1313
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No