Information card for entry 7153298

Structure parameters

• Common name: rka1302
• Formula: C24 H30 Cl N O6 S
• Calculated formula: C24 H30 Cl N O6 S
• SMILES: Clc1ccc(S(=O)(=O)CC2(OOC3(OC2)CCCCC3)c2ccccc2)cc1.O=CN(C)C
• Title of publication: Synthesis, in vitro and in vivo antimalarial assessment of sulfide, sulfone and vinyl amide-substituted 1,2,4-trioxanes prepared via thiol-olefin co-oxygenation (TOCO) of allylic alcohols.
• Authors of publication: Amewu, Richard; Gibbons, Peter; Mukhtar, Amira; Stachulski, Andrew V.; Ward, Stephen A.; Hall, Charlotte; Rimmer, Karen; Davies, Jill; Vivas, Livia; Bacsa, John; Mercer, Amy E.; Nixon, Gemma; Stocks, Paul A.; O'Neill, Paul M
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 2068 - 2077
• a: 5.6889 ± 0.0013 Å
• b: 13.461 ± 0.003 Å
• c: 16.663 ± 0.004 Å
• α: 67.393 ± 0.004°
• β: 80.926 ± 0.005°
• γ: 83.493 ± 0.004°
• Cell volume: 1161.3 ± 0.5 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: 0.0614
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No