Information card for entry 2208574

Structure parameters

• Chemical name: α-[(4-methoxyphenyl)thio] -1,2,3-Thiadiazole-4-acetylmorpholine
• Formula: C15 H17 N3 O3 S2
• Calculated formula: C15 H17 N3 O3 S2
• SMILES: s1nnc(c1)C(Sc1ccc(OC)cc1)C(=O)N1CCOCC1
• Title of publication: 4-{2-[(4-Methoxyphenyl)sulfanyl]-2-(1,2,3-thiadiazol-4-yl)acetyl}morpholine
• Authors of publication: Dong, Wei-Li; Zhao, Wei-Guang; Li, Zheng-Ming; Song, Hai-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1645 - o1646
• a: 8.68 ± 0.004 Å
• b: 10.118 ± 0.005 Å
• c: 11.339 ± 0.005 Å
• α: 83.092 ± 0.008°
• β: 68.493 ± 0.006°
• γ: 64.905 ± 0.007°
• Cell volume: 838.3 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes