Information card for entry 7154884

Structure parameters

• Formula: C18 H23 N3 O6 S
• Calculated formula: C18 H23 N3 O6 S
• SMILES: [C@H]12[C@](C(=NS2(=O)=O)N(CC)CC)(c2ccc(cc2)OC)ON=C1C(=O)OCC.[C@@H]12[C@@](C(=NS2(=O)=O)N(CC)CC)(c2ccc(cc2)OC)ON=C1C(=O)OCC
• 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: 12.9462 ± 0.0007 Å
• b: 14.7915 ± 0.0007 Å
• c: 21.2167 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4062.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No