Information card for entry 2200029

Structure parameters

• Chemical name: 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-benzotriazole
• Formula: C16 H12 N4 O
• Calculated formula: C16 H12 N4 O
• SMILES: c1(c2ccccc2)occ(Cn2nc3ccccc3n2)n1
• Title of publication: 2-[(2-Phenyl-1,3-oxazol-4-yl)methyl]-2<i>H</i>-1,2,3-benzotriazole
• Authors of publication: Swaleh, Sauda, M.; Ziemer, Burkhard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o35 - o36
• a: 14.88 ± 0.002 Å
• b: 4.6251 ± 0.0005 Å
• c: 20.043 ± 0.003 Å
• α: 90°
• β: 100.963 ± 0.019°
• γ: 90°
• Cell volume: 1354.2 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes