Information card for entry 2232690

Structure parameters

• Chemical name: 2-Methoxy-<i>N</i>-[(<i>S</i>)-3-methylbutan-2-yl]- 6-{[(<i>S</i>)-3-methylbutan-2-yl]amino}-3,5-dinitrobenzamide
• Formula: C18 H28 N4 O6
• Calculated formula: C18 H28 N4 O6
• SMILES: c1c(c(c(c(c1N(=O)=O)N[C@H](C(C)C)C)C(=O)N[C@@H](C)C(C)C)OC)N(=O)=O
• Title of publication: 2-Methoxy-<i>N</i>-[(<i>S</i>)-3-methylbutan-2-yl]-6-{[(<i>S</i>)-3-methylbutan-2-yl]amino}-3,5-dinitrobenzamide
• Authors of publication: Wu, Xuefen; Chen, Xi; Hou, Yimin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3482
• a: 21.1662 ± 0.0016 Å
• b: 9.8317 ± 0.0007 Å
• c: 22.565 ± 0.002 Å
• α: 90°
• β: 117.163 ± 0.001°
• γ: 90°
• Cell volume: 4177.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes