Information card for entry 1558911

Structure parameters

• Common name: (E)-Benzotriazole-l-carbaldehyde oxime
• Formula: C7 H6 N4 O
• Calculated formula: C7 N4 O
• SMILES: O/N=C/n1nnc2ccccc12
• 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: 11.835 ± 0.007 Å
• b: 10.21 ± 0.004 Å
• c: 8.198 ± 0.004 Å
• α: 90°
• β: 131.8 ± 0.03°
• γ: 90°
• Cell volume: 738.5 ± 0.7 ų
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No