Information card for entry 2229909

Structure parameters

• Chemical name: 5-(2-Methoxyphenyl)-1,3,4-thiadiazol-2-yl 2-methoxybenzoate hemihydrate
• Formula: C17 H15 N2 O4.5 S
• Calculated formula: C17 H15 N2 O4.5 S
• SMILES: c1cccc(c1c1nnc(OC(=O)c2ccccc2OC)s1)OC.O
• Title of publication: 5-(2-Methoxyphenyl)-1,3,4-thiadiazol-2-yl 2-methoxybenzoate hemihydrate
• Authors of publication: Yao, Jin-hua; Guo, Bing; An, Kang; Guan, Jian-ning
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1046
• a: 29.858 ± 0.006 Å
• b: 14.542 ± 0.003 Å
• c: 7.671 ± 0.0015 Å
• α: 90°
• β: 95.19 ± 0.03°
• γ: 90°
• Cell volume: 3317.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1061
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes