Information card for entry 2217631

Structure parameters

• Chemical name: N-[(3-Methyl-5-phenoxy-1-phenylpyrazol-4-yl)carbonyl]-N'-(5-propyl-1,3,4- thiadiazol-2-yl)thiourea
• Formula: C23 H22 N6 O2 S2
• Calculated formula: C23 H22 N6 O2 S2
• SMILES: CCCc1nnc(s1)NC(=S)NC(=O)c1c(C)nn(c1Oc1ccccc1)c1ccccc1
• Title of publication: <i>N</i>-[(3-Methyl-5-phenoxy-1-phenylpyrazol-4-yl)carbonyl]-<i>N</i>'-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea
• Authors of publication: Yan-Rong Sun; Gang Liu; Chen-Jiang Liu; Yan-Ping Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o413 - o413
• a: 8.4489 ± 0.0003 Å
• b: 9.9099 ± 0.0004 Å
• c: 14.3492 ± 0.0005 Å
• α: 86.089 ± 0.001°
• β: 74.048 ± 0.001°
• γ: 81.591 ± 0.001°
• Cell volume: 1142.25 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0755
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes