Information card for entry 2220164

Structure parameters

• Chemical name: 1-(4-Methylbenzoyl)-3-[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]urea
• Formula: C16 H13 N5 O2 S
• Calculated formula: C16 H13 N5 O2 S
• SMILES: O=C(NC(=O)c1ccc(cc1)C)Nc1nnc(s1)c1ccncc1
• Title of publication: 1-(4-Methylbenzoyl)-3-[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]urea
• Authors of publication: Zhan, Xiu-Huan; Wang, Zi-Yun; Tan, Xiao-Hong; Tan, Zhi-Wei; Song, Xin-Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2255
• a: 5.0563 ± 0.0005 Å
• b: 11.8561 ± 0.0011 Å
• c: 13.2506 ± 0.0012 Å
• α: 88.892 ± 0.002°
• β: 80.849 ± 0.002°
• γ: 77.989 ± 0.002°
• Cell volume: 766.99 ± 0.13 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.086
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes