Information card for entry 7218380

Structure parameters

• Formula: C11 H6 Cl N3 O S
• Calculated formula: C11 H6 Cl N3 O S
• SMILES: c1(ccccc1c1nn2c(nccc2=O)s1)Cl
• 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: 10.838 ± 0.004 Å
• b: 4.9244 ± 0.0019 Å
• c: 20.011 ± 0.007 Å
• α: 90°
• β: 98.505 ± 0.006°
• γ: 90°
• Cell volume: 1056.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No