Information card for entry 2019054

Structure parameters

• Chemical name: Methyl 3-(4-methylphenyl)-1,2,4-benzotriazine- 6-carboxylate
• Formula: C16 H13 N3 O2
• Calculated formula: C16 H13 N3 O2
• SMILES: COC(=O)c1ccc2c(c1)nc(nn2)c1ccc(cc1)C
• 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: 7.2326 ± 0.0004 Å
• b: 12.3516 ± 0.0013 Å
• c: 29.695 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2652.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes