Information card for entry 2014673

Structure parameters

• Chemical name: 4-Benzylamino-3-(4-methylbenzyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• Formula: C17 H18 N4 O
• Calculated formula: C17 H18 N4 O
• SMILES: Cc1ccc(cc1)CC1=NNC(=O)N1NCc1ccccc1
• Title of publication: Three 1,2,4-triazole derivatives containing subtituted benzyl and benzylamino groups
• Authors of publication: Yilmaz, Veysel T.; Kazak, Canan; Ağar, Erbil; Kahveci, Bahittin; Guven, Kutalmis
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o101 - o104
• a: 17.0906 ± 0.0013 Å
• b: 5.9866 ± 0.0003 Å
• c: 15.6784 ± 0.0015 Å
• α: 90°
• β: 108.496 ± 0.007°
• γ: 90°
• Cell volume: 1521.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0586
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes