Information card for entry 1518125

Structure parameters

• Formula: C21 H25 F N6 O3
• 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 ų
• 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