Information card for entry 7154881

Structure parameters

• Formula: C24 H29 Cl2 N3 O7 S2
• Calculated formula: C24 H29 Cl2 N3 O7 S2
• SMILES: S1(=O)(=O)[C@@]2(S(=O)(=O)C)[C@@](c3ccc(cc3)OC)(C(N(CC)CC)=N1)ON=C2c1ccc(cc1)OC.ClCCl.S1(=O)(=O)[C@]2(S(=O)(=O)C)[C@](c3ccc(cc3)OC)(C(N(CC)CC)=N1)ON=C2c1ccc(cc1)OC.ClCCl
• 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: 8.9413 ± 0.0004 Å
• b: 11.7201 ± 0.0005 Å
• c: 13.5584 ± 0.0006 Å
• α: 95.727 ± 0.001°
• β: 94.027 ± 0.001°
• γ: 105.992 ± 0.001°
• Cell volume: 1351.91 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No