Information card for entry 2233899

Structure parameters

• Chemical name: 5-(4-Ethoxyphenyl)-3-(pyridin-2-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Formula: C17 H18 N4 O S
• Calculated formula: C17 H18 N4 O S
• SMILES: S=C(N1N=C(c2ncccc2)CC1c1ccc(OCC)cc1)N
• Title of publication: 5-(4-Ethoxyphenyl)-3-(pyridin-2-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Authors of publication: Chantrapromma, Suchada; Nonthason, Phonpawee; Suwunwong, Thitipone; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o830 - o831
• a: 13.4622 ± 0.0001 Å
• b: 9.4175 ± 0.0001 Å
• c: 13.3002 ± 0.0002 Å
• α: 90°
• β: 103.146 ± 0.001°
• γ: 90°
• Cell volume: 1642.01 ± 0.03 ų
• Cell temperature: 100 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: 0.0514
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes