Information card for entry 2019052

Structure parameters

• Chemical name: Methyl 4-[2-(2-fluorobenzoyl)hydrazino]-3-nitrobenzoate
• Formula: C15 H12 F N3 O5
• Calculated formula: C15 H12 F N3 O5
• SMILES: C(=O)(OC)c1cc(c(cc1)NNC(=O)c1c(F)cccc1)N(=O)=O
• 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: 4.5445 ± 0.0006 Å
• b: 16.5768 ± 0.0008 Å
• c: 19.812 ± 0.002 Å
• α: 90°
• β: 92.107 ± 0.009°
• γ: 90°
• Cell volume: 1491.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes