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Information card for entry 4516753
Preview
Coordinates | 4516753.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H20 N3 O S |
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Calculated formula | C22 H20 N3 O S |
SMILES | S1/C(C(=O)NC\1=N\c1ccccc1)=C\c1cc(n(c1C)c1ccccc1)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 | 10.90121 ± 0.00007 Å |
b | 15.32686 ± 0.00008 Å |
c | 23.05188 ± 0.00014 Å |
α | 90° |
β | 103.525 ± 0.0006° |
γ | 90° |
Cell volume | 3744.73 ± 0.04 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0468 |
Residual factor for significantly intense reflections | 0.0434 |
Weighted residual factors for significantly intense reflections | 0.1217 |
Weighted residual factors for all reflections included in the refinement | 0.1249 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.48 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4516753.html
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