Information card for entry 2014950

Structure parameters

• Chemical name: 1,3-Dibenzoyl-3,4,5,6-tetrahydropyrimidine-2(1H)-thione
• Formula: C18 H16 N2 O2 S
• Calculated formula: C18 H16 N2 O2 S
• SMILES: c1ccccc1C(=O)N1C(=S)N(C(=O)c2ccccc2)CCC1
• Title of publication: 1,3-Dibenzoylimidazolidine-2-thione and 1,3-dibenzoyl-3,4,5,6-tetrahydropyrimidine-2(1<i>H</i>)-thione
• Authors of publication: Kazak, Canan; Yilmaz, Veysel T.; Servi, Suleyman; Koca, Murat; Heinemann, Frank W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o348 - o350
• a: 8.6803 ± 0.0006 Å
• b: 21.946 ± 0.001 Å
• c: 8.1845 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1559.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes