Information card for entry 7151692

Structure parameters

• Formula: C14 H12 N2 O4 S
• Calculated formula: C14 H12 N2 O4 S
• SMILES: c1(ccccc1)[C@H]1CN1S(=O)(=O)c1ccc(cc1)N(=O)=O
• Title of publication: On the enantioselectivity of aziridination of styrene catalysed by copper triflate and copper-exchanged zeolite Y: consequences of the phase behaviour of enantiomeric mixtures of N-arene-sulfonyl-2-phenylaziridines.
• Authors of publication: Jeffs, Laura; Arquier, Damien; Kariuki, Benson; Bethell, Donald; Page, Philip C Bulman; Hutchings, Graham J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1079 - 1084
• a: 6.771 ± 0.0003 Å
• b: 26.804 ± 0.0015 Å
• c: 7.448 ± 0.0003 Å
• α: 90°
• β: 89.867 ± 0.003°
• γ: 90°
• Cell volume: 1351.73 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1178
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2224
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No