Information card for entry 2203726

Structure parameters

• Chemical name: 3-(2-Chlorobenzyl)-2-thioxoperhydropyrimidin-4-one
• Formula: C11 H11 Cl N2 O S
• Calculated formula: C11 H11 Cl N2 O S
• SMILES: S=C1N(C(=O)CCN1)Cc1c(Cl)cccc1
• Title of publication: 3-(2-Chlorobenzyl)-2-thioxoperhydropyrimidin-4-one
• Authors of publication: Chang-Sheng Yao; Hai-Bin Song; You-Quan Zhu; Ying Gao; Fang-Zhong Hu; Xiao-Mao Zou; Hua-Zheng Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o943 - o945
• a: 5.3014 ± 0.0019 Å
• b: 10.502 ± 0.004 Å
• c: 21.102 ± 0.007 Å
• α: 90°
• β: 95.591 ± 0.005°
• γ: 90°
• Cell volume: 1169.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes