Information card for entry 1558912

Structure parameters

• Common name: Benzotriazole-1-carboxamide
• Formula: C7 H6 N4 O
• Calculated formula: C7 N4 O
• SMILES: O=C(n1nnc2ccccc12)N
• Title of publication: Novel Conversions of Benzotriazol-1-ylmethyl Derivatives
• Authors of publication: Katritzky, Alan R.; Wu, Jing; Wrobel, Leszek; Rachwal, Stanislaw; Steel, Peter J.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1993
• Journal volume: 47
• Pages of publication: 167 - 175
• a: 7.607 ± 0.002 Å
• b: 8.222 ± 0.002 Å
• c: 12.16 ± 0.003 Å
• α: 90°
• β: 105.98 ± 0.02°
• γ: 90°
• Cell volume: 731.2 ± 0.3 ų
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.41
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No