Information card for entry 7227677

Structure parameters

• Formula: C13 H15 Cl N2 S
• Calculated formula: C13 H15 Cl N2 S
• SMILES: S=C1NC(C=C(N1c1ccccc1Cl)C)(C)C
• Title of publication: Close insight into the nature of intermolecular interactions in dihydropyrimidine-2(1H)-thione derivatives
• Authors of publication: Saeed, Aamer; Flörke, Ulrich; Fantoni, Adolfo; Khurshid, Asma; Pérez, Hiram; Erben, Mauricio F.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 1495
• a: 14.214 ± 0.002 Å
• b: 9.8017 ± 0.0014 Å
• c: 19.392 ± 0.003 Å
• α: 90°
• β: 95.548 ± 0.004°
• γ: 90°
• Cell volume: 2689.1 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.08
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No