Information card for entry 2014514

Structure parameters

• Chemical name: 2-[6-(3-Chlorophenyl)-2,4-dioxoperhydropyrimidin-3-yl]ethyl morpholine-4-carbodithioate
• Formula: C17 H20 Cl N3 O3 S2
• Calculated formula: C17 H20 Cl N3 O3 S2
• SMILES: Clc1cccc(c1)C1CC(=O)N(C(=O)N1)CCSC(=S)N1CCOCC1
• Title of publication: 2-[6-(3-Chlorophenyl)-2,4-dioxoperhydropyrimidin-3-yl]ethyl morpholine-4-carbodithioate
• Authors of publication: Köysal, Yavuz; Işık, Şamil; Septiog̃lu, Ebubekir; Ünsal Çalış
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o757 - o758
• a: 10.201 ± 0.0012 Å
• b: 5.0606 ± 0.0004 Å
• c: 36.29 ± 0.005 Å
• α: 90°
• β: 99.692 ± 0.01°
• γ: 90°
• Cell volume: 1846.7 ± 0.4 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: 0.0334
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No