Information card for entry 2202558

Structure parameters

• Formula: C10 H11 Cl N4 O
• Calculated formula: C10 H11 Cl N4 O
• SMILES: c1cc(CNN2C(=O)NN=C2C)cc(c1)Cl
• Title of publication: 4-(<i>m</i>-Chlorobenzylamino)-3-methyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
• Authors of publication: Ocak, Nazan; Kahveci, Bahattin; Şaşmaz, Selami; Aǧar, Erbil; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1137 - o1138
• a: 14.3423 ± 0.0015 Å
• b: 5.8708 ± 0.0003 Å
• c: 15.273 ± 0.0014 Å
• α: 90°
• β: 114.963 ± 0.007°
• γ: 90°
• Cell volume: 1165.86 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1004
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes