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Information card for entry 1518125
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Coordinates | 1518125.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H25 F N6 O3 |
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Calculated formula | C21 H25 F N6 O3 |
Title of publication | Second-generation antibacterial benzimidazole ureas: discovery of a preclinical candidate with reduced metabolic liability. |
Authors of publication | Grillot, Anne-Laure; Le Tiran, Arnaud; Shannon, Dean; Krueger, Elaine; Liao, Yusheng; O'Dowd, Hardwin; Tang, Qing; Ronkin, Steve; Wang, Tiansheng; Waal, Nathan; Li, Pan; Lauffer, David; Sizensky, Emmanuelle; Tanoury, Jerry; Perola, Emanuele; Grossman, Trudy H.; Doyle, Tim; Hanzelka, Brian; Jones, Steven; Dixit, Vaishali; Ewing, Nigel; Liao, Shengkai; Boucher, Brian; Jacobs, Marc; Bennani, Youssef; Charifson, Paul S. |
Journal of publication | Journal of medicinal chemistry |
Year of publication | 2014 |
Journal volume | 57 |
Journal issue | 21 |
Pages of publication | 8792 - 8816 |
a | 9.9016 ± 0.0002 Å |
b | 10.9184 ± 0.0002 Å |
c | 19.2975 ± 0.0004 Å |
α | 90° |
β | 102.826 ± 0.001° |
γ | 90° |
Cell volume | 2034.19 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0371 |
Residual factor for significantly intense reflections | 0.0338 |
Weighted residual factors for significantly intense reflections | 0.0851 |
Weighted residual factors for all reflections included in the refinement | 0.0871 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1518125.html
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Users of the data should acknowledge the original authors of the
structural data.