Information card for entry 2218982

Structure parameters

• Chemical name: 3-Methyl-2,6-dinitro-<i>N</i>-(3-pentyl)-4-[(2,3,4-tri-<i>O</i>- acetyl-β-D-xylosyl)aminomethyl]aniline
• Formula: C24 H34 N4 O11
• Calculated formula: C24 H34 N4 O11
• SMILES: N(C(CC)CC)c1c(N(=O)=O)c(c(cc1N(=O)=O)CN[C@H]1OC[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)C
• Title of publication: 3-Methyl-2,6-dinitro-<i>N</i>-(3-pentyl)-4-[(2,3,4-tri-<i>O</i>-acetyl-β-<small>D</small>-xylosyl)aminomethyl]aniline
• Authors of publication: Bai, Lifei; Wang, Xiaoming; Cai, Baochang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1623
• a: 7.41 ± 0.0015 Å
• b: 11.044 ± 0.002 Å
• c: 34.106 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2791.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes