Information card for entry 4516754

Structure parameters

• Formula: C24 H20 F N3 O2 S
• Calculated formula: C24 H20 F N3 O2 S
• SMILES: S1C(=NC(=O)/C1=C/c1cc(n(c1C)c1ccc(F)cc1)C)N(c1ccccc1)C(=O)C
• Title of publication: Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles.
• Authors of publication: Williamson, Alice E.; Ylioja, Paul M.; Robertson, Murray N.; Antonova-Koch, Yevgeniya; Avery, Vicky; Baell, Jonathan B.; Batchu, Harikrishna; Batra, Sanjay; Burrows, Jeremy N.; Bhattacharyya, Soumya; Calderon, Felix; Charman, Susan A.; Clark, Julie; Crespo, Benigno; Dean, Matin; Debbert, Stefan L.; Delves, Michael; Dennis, Adelaide S. M.; Deroose, Frederik; Duffy, Sandra; Fletcher, Sabine; Giaever, Guri; Hallyburton, Irene; Gamo, Francisco-Javier; Gebbia, Marinella; Guy, R. Kiplin; Hungerford, Zoe; Kirk, Kiaran; Lafuente-Monasterio, Maria J; Lee, Anna; Meister, Stephan; Nislow, Corey; Overington, John P.; Papadatos, George; Patiny, Luc; Pham, James; Ralph, Stuart A.; Ruecker, Andrea; Ryan, Eileen; Southan, Christopher; Srivastava, Kumkum; Swain, Chris; Tarnowski, Matthew J.; Thomson, Patrick; Turner, Peter; Wallace, Iain M.; Wells, Timothy N. C.; White, Karen; White, Laura; Willis, Paul; Winzeler, Elizabeth A.; Wittlin, Sergio; Todd, Matthew H.
• Journal of publication: ACS central science
• Year of publication: 2016
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 687 - 701
• a: 14.8484 ± 0.0007 Å
• b: 7.4553 ± 0.0003 Å
• c: 19.0765 ± 0.0008 Å
• α: 90°
• β: 91.789 ± 0.004°
• γ: 90°
• Cell volume: 2110.73 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No