Information card for entry 7154882

Structure parameters

• Formula: C23 H27 N3 O6 S2
• Calculated formula: C23 H27 N3 O6 S2
• SMILES: S(=O)([C@]12S(=O)(=O)N=C(N(CC)CC)[C@@]2(ON=C1c1ccc(OC)cc1)c1ccc(OC)cc1)C.S(=O)([C@@]12S(=O)(=O)N=C(N(CC)CC)[C@]2(ON=C1c1ccc(OC)cc1)c1ccc(OC)cc1)C
• Title of publication: Synthesis, conformation and antiproliferative activity of isothiazoloisoxazole 1,1-dioxides.
• Authors of publication: Blackburn, J.; Molyneux, G.; Pitard, A.; Rice, C. R.; Page, M. I.; Afshinjavid, S.; Javid, F. A.; Coles, S. J.; Horton, P. N.; Hemming, K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2134 - 2144
• a: 8.9873 ± 0.0005 Å
• b: 11.099 ± 0.0006 Å
• c: 13.0584 ± 0.0007 Å
• α: 70.595 ± 0.001°
• β: 76.291 ± 0.001°
• γ: 83.975 ± 0.002°
• Cell volume: 1193.09 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No