Information card for entry 7062508

Structure parameters

• Chemical name: N-Methyl-3-phenyl-5H-[1,2,3]triazolo[1,5-a][3,1]benzoxazin-5-imine
• Formula: C16 H12 N4 O
• Calculated formula: C16 H12 N4 O
• SMILES: O1c2n(nnc2c2ccccc2)c2c(cccc2)/C1=N/C
• Title of publication: Divergent cyclization of 2-(5-iodo-1,2,3-triazolyl)benzamides toward triazole-fused lactams and cyclic imidates
• Authors of publication: Kotovshchikov, Yury N.; Tatevosyan, Stepan S.; Latyshev, Gennadij V.; Kugusheva, Zoya R.; Lukashev, Nikolay V.; Beletskaya, Irina P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 26
• Pages of publication: 12239 - 12247
• a: 7.6681 ± 0.0005 Å
• b: 12.2337 ± 0.0008 Å
• c: 13.8648 ± 0.0008 Å
• α: 90°
• β: 100.657 ± 0.002°
• γ: 90°
• Cell volume: 1278.21 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No