Information card for entry 2238418

Structure parameters

• Common name: 3-(4-Aminophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Chemical name: 3-(4-Aminophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Formula: C17 H18 N4 O S
• Calculated formula: C17 H18 N4 O S
• SMILES: COc1ccc(cc1)C1CC(=NN1C(=S)N)c1ccc(cc1)N
• Title of publication: 3-(4-Aminophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Authors of publication: Suwunwong, Thitipone; Chantrapromma, Suchada; Chidan Kumar, C. S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1227 - o1228
• a: 8.0052 ± 0.0002 Å
• b: 17.3439 ± 0.0005 Å
• c: 12.4588 ± 0.0003 Å
• α: 90°
• β: 114.789 ± 0.001°
• γ: 90°
• Cell volume: 1570.41 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0418
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes