Information card for entry 2200344

Structure parameters

• Chemical name: 1-N-benzyl-4-carboxybenzotriazole
• Formula: C14 H11 N3 O2
• Calculated formula: C14 H11 N3 O2
• SMILES: O=C(O)c1cccc2n(nnc12)Cc1ccccc1
• Title of publication: A novel benzylated carboxytriazole: 1-benzyl-4-carboxybenzotriazole
• Authors of publication: Graham Smith; Steven E. Bottle; Damien A. Reid; D. Paul Schweinsberg; Raymond C. Bott
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o531 - o532
• a: 12.2039 ± 0.0008 Å
• b: 12.2039 ± 0.0008 Å
• c: 8.343 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1242.57 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.133
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes