Information card for entry 2019053

Structure parameters

• Chemical name: Methyl 3-phenyl-1,2,4-benzotriazine-6-carboxylate
• Formula: C15 H11 N3 O2
• Calculated formula: C15 H11 N3 O2
• SMILES: COC(=O)c1ccc2c(c1)nc(nn2)c1ccccc1
• Title of publication: Four related esters: two 4-(aroylhydrazinyl)-3-nitrobenzoates and two 3-aryl-1,2,4-benzotriazine-6-carboxylates
• Authors of publication: Cortés, Edwar; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: 754 - 760
• a: 5.9193 ± 0.0014 Å
• b: 28.138 ± 0.002 Å
• c: 7.3091 ± 0.0008 Å
• α: 90°
• β: 94.762 ± 0.014°
• γ: 90°
• Cell volume: 1213.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.2372
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes