Information card for entry 7154885

Structure parameters

• Formula: C27 H28 N4 O3 S
• Calculated formula: C27 H28 N4 O3 S
• SMILES: C1([C@@]2([C@@H](C(c3ccccc3)=NN2c2ccccc2)S(=O)(=O)N=1)c1ccc(cc1)OC)N(CC)CC.C1([C@]2([C@H](C(c3ccccc3)=NN2c2ccccc2)S(=O)(=O)N=1)c1ccc(cc1)OC)N(CC)CC
• 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: 8.926 ± 0.0008 Å
• b: 15.4665 ± 0.0007 Å
• c: 17.789 ± 0.0015 Å
• α: 90°
• β: 99.9 ± 0.003°
• γ: 90°
• Cell volume: 2419.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1628
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No