Information card for entry 7154880

Structure parameters

• Formula: C17 H27 N5 O5 S3
• Calculated formula: C17 H27 N5 O5 S3
• SMILES: S1(=O)(=O)N=C(N(CC)CC)[C@@]2(N=NN[C@]12S(=O)C)c1ccc(OC)cc1.S(=O)(C)C.S1(=O)(=O)N=C(N(CC)CC)[C@]2(N=NN[C@@]12S(=O)C)c1ccc(OC)cc1.S(=O)(C)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: 9.3651 ± 0.0003 Å
• b: 19.533 ± 0.0006 Å
• c: 12.7944 ± 0.0004 Å
• α: 90°
• β: 109.83 ± 0.001°
• γ: 90°
• Cell volume: 2201.68 ± 0.12 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: 0.0433
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No