Information card for entry 4516755

Structure parameters

• Formula: C28 H26 F3 N3 O S
• Calculated formula: C28 H26 F3 N3 O S
• 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: 10.1845 ± 0.0003 Å
• b: 14.5371 ± 0.0003 Å
• c: 17.6442 ± 0.0004 Å
• α: 85.8106 ± 0.0018°
• β: 79.751 ± 0.002°
• γ: 75.672 ± 0.002°
• Cell volume: 2489.48 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.362
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No