Information card for entry 2214819

Structure parameters

• Chemical name: 5-(3-Methyl-5-phenoxy-1-phenylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine
• Formula: C18 H15 N5 O S
• Calculated formula: C18 H15 N5 O S
• SMILES: s1c(nnc1N)c1c(nn(c2ccccc2)c1Oc1ccccc1)C
• Title of publication: 5-(3-Methyl-5-phenoxy-1-phenylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Yan-Rong Sun; Gang Liu; Chen-Jiang Liu; Ji-De Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3509 - o3509
• a: 20.2987 ± 0.0005 Å
• b: 9.6934 ± 0.0003 Å
• c: 19.0726 ± 0.0006 Å
• α: 90°
• β: 114.846 ± 0.001°
• γ: 90°
• Cell volume: 3405.43 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0412
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1009
• 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: No
• Has Fobs: Yes