Information card for entry 7154214

Structure parameters

• Common name: Thiaplakortone A hydrochoride dihydrate
• Formula: C12 H16 Cl N3 O6 S
• Calculated formula: C12 H16 Cl N3 O6 S
• SMILES: S1(=O)(=O)C=CNC2=C1C(=O)c1c([nH]cc1CC[NH3+])C2=O.[Cl-].O.O
• 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: 14.5655 ± 0.0005 Å
• b: 8.3351 ± 0.0003 Å
• c: 26.0998 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3168.6 ± 0.2 ų
• Cell temperature: 223.1 ± 0.3 K
• Ambient diffraction temperature: 223.1 ± 0.3 K
• Number of distinct elements: 6
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No