Information card for entry 7154215

Structure parameters

• Common name: Thiaplakortone A Propylamide DMSO
• Formula: C17 H21 N3 O6 S2
• Calculated formula: C17 H21 N3 O6 S2
• SMILES: S1(=O)(=O)C=CNC2=C1C(=O)c1c([nH]cc1CCNC(=O)CC)C2=O.S(=O)(C)C
• Title of publication: Synthesis and antimalarial evaluation of amide and urea derivatives based on the thiaplakortone A natural product scaffold.
• Authors of publication: Schwartz, Brett D.; Skinner-Adams, Tina S; Andrews, Katherine T.; Coster, Mark J.; Edstein, Michael D.; MacKenzie, Donna; Charman, Susan A.; Koltun, Maria; Blundell, Scott; Campbell, Anna; Pouwer, Rebecca H.; Quinn, Ronald J.; Beattie, Karren D.; Healy, Peter C.; Davis, Rohan A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1558 - 1570
• a: 10.0722 ± 0.0006 Å
• b: 24.9481 ± 0.0018 Å
• c: 7.5588 ± 0.0005 Å
• α: 90°
• β: 99.053 ± 0.006°
• γ: 90°
• Cell volume: 1875.7 ± 0.2 ų
• Cell temperature: 199.9 ± 0.3 K
• Ambient diffraction temperature: 199.9 ± 0.3 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: 0.0854
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No