Information card for entry 2201910

Structure parameters

• Chemical name: 1-Acetyl-3-(p-chlorobenzyl)-4-benzylidenamino-4,5-dihydro- 1H-1,2,4-triazole-5-one
• Formula: C18 H14 Cl2 N4 O2
• Calculated formula: C18 H14 Cl2 N4 O2
• SMILES: O=C(C)N1C(=O)N(C(=N1)Cc1ccc(Cl)cc1)\N=C\c1ccc(Cl)cc1
• Title of publication: 1-Acetyl-3-(<i>p</i>-chlorobenzyl)-4-(<i>p</i>-chlorobenzylidenamino)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
• Authors of publication: Ocak, Nazan; Çoruh, Ufuk; Kahveci, Bahattin; Şaşmaz, Selami; Ag̃ar, Erbil; Vázquez-López, Ezequiel M.; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o750 - o752
• a: 6.7109 ± 0.001 Å
• b: 8.6329 ± 0.0012 Å
• c: 15.833 ± 0.002 Å
• α: 84.144 ± 0.003°
• β: 79.466 ± 0.003°
• γ: 76.252 ± 0.003°
• Cell volume: 874.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes