Information card for entry 2237695

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-5-(4-ethoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide ethanol monosolvate
• Formula: C20 H24 Cl N3 O2 S
• Calculated formula: C20 H24 Cl N3 O2 S
• SMILES: Clc1ccc(cc1)C1=NN(C(C1)c1ccc(OCC)cc1)C(=S)N.OCC
• Title of publication: 3-(4-Chlorophenyl)-5-(4-ethoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide ethanol monosolvate
• Authors of publication: Quah, Ching Kheng; Fun, Hoong-Kun; Suwunwong, Thitipone; Boonnak, Nawong; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o464 - o465
• a: 9.3145 ± 0.0004 Å
• b: 25.3673 ± 0.0012 Å
• c: 9.5565 ± 0.0005 Å
• α: 90°
• β: 115.082 ± 0.001°
• γ: 90°
• Cell volume: 2045.12 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0302
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes