Information card for entry 2207556

Structure parameters

• Chemical name: 3-Methyl-1-p-tolyl-1H-pyrazol-5-yl 2-chlorobenzoate
• Formula: C18 H15 Cl N2 O2
• Calculated formula: C18 H15 Cl N2 O2
• SMILES: Cc1ccc(cc1)n1nc(cc1OC(=O)c1ccccc1Cl)C
• Title of publication: 3-Methyl-1-<i>p</i>-tolyl-1<i>H</i>-pyrazol-5-yl 2-chlorobenzoate
• Authors of publication: Guo, Zhi-Xiong; Li, Jiang-Sheng; Fan, Mei-Lian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4080 - o4081
• a: 9.012 ± 0.003 Å
• b: 9.9 ± 0.003 Å
• c: 10.792 ± 0.003 Å
• α: 69.323 ± 0.004°
• β: 68.705 ± 0.004°
• γ: 72.115 ± 0.005°
• Cell volume: 821.5 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0946
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1323
• 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: Yes
• Has Fobs: Yes