Information card for entry 2202506

Structure parameters

• Chemical name: 1-Benzoyl-3-methyl-4-benzylidenamino-4,5-dihydro-1,2,4-triazol-5-one
• Formula: C17 H14 N4 O2
• Calculated formula: C17 H14 N4 O2
• SMILES: O=C(n1nc(n(/N=C/c2ccccc2)c1=O)C)c1ccccc1
• Title of publication: 1-Benzoyl-3-methyl-4-benzylidenamino-4,5-dihydro-1,2,4-triazol-5-one
• Authors of publication: Karakurt, Tuncay; Dinçer, Muharrem; Kahveci, Bahittin; Aǧar, Erbil; Aǧar, Ayşen; Şaşmaz, Selami
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1616 - o1617
• a: 28.85 ± 0.004 Å
• b: 7.4438 ± 0.0005 Å
• c: 15.3364 ± 0.0019 Å
• α: 90°
• β: 111.853 ± 0.01°
• γ: 90°
• Cell volume: 3056.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No