Information card for entry 7151693

Structure parameters

• Formula: C14 H12 N2 O4 S
• Calculated formula: C14 H12 N2 O4 S
• SMILES: c1(ccc(cc1)N(=O)=O)S(=O)(=O)N1C(C1)c1ccccc1
• 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: 13.483 ± 0.0005 Å
• b: 7.543 ± 0.0003 Å
• c: 14.765 ± 0.0005 Å
• α: 90°
• β: 114.997 ± 0.002°
• γ: 90°
• Cell volume: 1360.98 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No