Information card for entry 7154883

Structure parameters

• Formula: C23 H27 N3 O6 S2
• Calculated formula: C23 H27 N3 O6 S2
• SMILES: S1(=O)(=O)N=C(N(CC)CC)[C@]2(ON=C([C@@]12S(=O)C)c1ccc(OC)cc1)c1ccc(OC)cc1.S1(=O)(=O)N=C(N(CC)CC)[C@@]2(ON=C([C@]12S(=O)C)c1ccc(OC)cc1)c1ccc(OC)cc1
• 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: 11.7894 ± 0.0015 Å
• b: 14.752 ± 0.002 Å
• c: 14.5737 ± 0.0019 Å
• α: 90°
• β: 113.86°
• γ: 90°
• Cell volume: 2318 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No