Information card for entry 7153299

Structure parameters

• Common name: RKA269
• Formula: C22 H39 Cl N2 O5
• Calculated formula: C22 H39 Cl N2 O5
• SMILES: O1OC(COC21C1CC3CC2CC(C1)C3)(/C=C/C(=O)NCC[NH+](CC)CC)C.O.[Cl-]
• 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: 18.705 ± 0.003 Å
• b: 7.6876 ± 0.0013 Å
• c: 16.257 ± 0.003 Å
• α: 90°
• β: 93.288 ± 0.003°
• γ: 90°
• Cell volume: 2333.9 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No