Information card for entry 7218379

Structure parameters

• Chemical name: 2-(4-methoxyphenyl)-5<i>H</i>-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• Formula: C12 H9 N3 O2 S
• Calculated formula: C12 H9 N3 O2 S
• SMILES: C1(=O)C=CN=C2N1N=C(c1ccc(cc1)OC)S2
• Title of publication: One-pot synthesis of 5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one derivatives
• Authors of publication: Dong, Hong Ru; Gao, Zhong Lian; Li, Rong Shan; Hu, Yi Ming; Dong, Heng Shan; Xie, Zhixiang
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 14.1942 ± 0.0013 Å
• b: 13.4679 ± 0.0013 Å
• c: 12.894 ± 0.0012 Å
• α: 90°
• β: 112.384 ± 0.007°
• γ: 90°
• Cell volume: 2279.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No