Information card for entry 2206420

Structure parameters

• Chemical name: N-(4-Nitrobenzoyloxy)-N-methyl-2-nitro-1-phenylpropan-1-amine
• Formula: C17 H17 N3 O6
• Calculated formula: C17 H17 N3 O6
• SMILES: N(OC(=O)c1ccc(N(=O)=O)cc1)([C@H]([C@@H](N(=O)=O)C)c1ccccc1)C.N(OC(=O)c1ccc(N(=O)=O)cc1)([C@@H]([C@H](N(=O)=O)C)c1ccccc1)C
• Title of publication: <i>N</i>-Methyl-2-nitro-<i>N</i>-(4-nitrobenzoyloxy)-1-phenylpropan-1-amine
• Authors of publication: Chu, Ji-Cheng; Li, Wei; Liu, Dong-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2661 - o2662
• a: 10.4009 ± 0.0015 Å
• b: 11.3173 ± 0.0018 Å
• c: 15.353 ± 0.003 Å
• α: 90°
• β: 103.427 ± 0.005°
• γ: 90°
• Cell volume: 1757.8 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0767
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes