Information card for entry 1517506

Structure parameters

• Formula: C18 H20 N2 O4 S2
• Calculated formula: C18 H20 N2 O4 S2
• SMILES: S(=O)(=O)(N1C[C@@H]1[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: 7.5547 ± 0.0002 Å
• b: 13.2602 ± 0.0003 Å
• c: 9.458 ± 0.0002 Å
• α: 90°
• β: 91.7472 ± 0.0014°
• γ: 90°
• Cell volume: 947.03 ± 0.04 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for all reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No