Information card for entry 7208073

Structure parameters

• Formula: C11 H11 N3 O2
• Calculated formula: C11 H11 N3 O2
• SMILES: c1nncn1c1cccc(c1)C(=O)OCC
• Title of publication: Reaction of aminobenzoate esters with N,N′-dimethylformamide azine dihydrochloride: crucial influence of intramolecular hydrogen bonding for the formation of 1,2,4-triazoles
• Authors of publication: Railliet, Antoine P.; Safin, Damir A.; Robeyns, Koen; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 4812
• a: 18.5835 ± 0.0014 Å
• b: 5.4789 ± 0.0005 Å
• c: 20.2394 ± 0.0019 Å
• α: 90°
• β: 90.425 ± 0.008°
• γ: 90°
• Cell volume: 2060.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No