Information card for entry 2219037

Structure parameters

• Chemical name: 2-Methoxy-<i>N</i>-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide hemihydrate
• Formula: C17 H16 N3 O3.5 S
• Calculated formula: C17 H16 N3 O3.5 S
• SMILES: s1c(nnc1NC(=O)c1c(OC)cccc1)c1c(OC)cccc1.O
• Title of publication: 2-Methoxy-<i>N</i>-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide hemihydrate
• Authors of publication: Yin, Li-he; Wan, Rong; Han, Feng; Wang, Bin; Wang, Jin-tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1637
• a: 29.95 ± 0.006 Å
• b: 14.561 ± 0.003 Å
• c: 7.652 ± 0.0015 Å
• α: 90°
• β: 94.78 ± 0.03°
• γ: 90°
• Cell volume: 3325.4 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes