Information card for entry 1544146

Structure parameters

• Chemical name: Butyl 2-[(azidocarbonyl)amino]benzoate
• Formula: C12 H14 N4 O3
• Calculated formula: C12 H14 N4 O3
• SMILES: O(C(=O)c1c(NC(=O)N=N#N)cccc1)CCCC
• Title of publication: Butyl 2-[(azidocarbonyl)amino]benzoate
• Authors of publication: Yassine, Hasna; Khouili, Mostafa; Hafid, Abderrafia; Mentre, Olivier; Ketatni, El Mostafa
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 9
• Pages of publication: x161454
• a: 9.78 ± 0.003 Å
• b: 17.698 ± 0.005 Å
• c: 15.819 ± 0.004 Å
• α: 90°
• β: 105.985 ± 0.016°
• γ: 90°
• Cell volume: 2632.2 ± 1.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes