Information card for entry 4119405

Structure parameters

• Formula: C17 H17 N5 O6
• Calculated formula: C17 H17 N5 O6
• SMILES: o1nc2c(c(cc(N(=O)=O)c2c1N)C(=O)N1CCC2(O[C@H](CO2)C)CC1)C#N
• Title of publication: Thiolates Chemically Induce Redox Activation of BTZ043 and Related Potent Nitroaromatic Anti-Tuberculosis Agents
• Authors of publication: Rohit Tiwari; Garrett C. Moraski; Viktor Krchňák; Patricia A. Miller; Mariangelli Colon-Martinez; Eliza Herrero; Allen G. Oliver; Marvin J. Miller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3539 - 3549
• a: 10.79 ± 0.0004 Å
• b: 10.1646 ± 0.0004 Å
• c: 16.7717 ± 0.0007 Å
• α: 90°
• β: 105.078 ± 0.002°
• γ: 90°
• Cell volume: 1776.13 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No