Information card for entry 7227680

Structure parameters

• Formula: C14 H18 N2 O S
• Calculated formula: C14 H18 N2 O S
• SMILES: S=C1N(c2ccc(OC)cc2)C(=CC(N1)(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: 8.729 ± 0.003 Å
• b: 9.683 ± 0.003 Å
• c: 10.503 ± 0.004 Å
• α: 64.578 ± 0.005°
• β: 78.685 ± 0.006°
• γ: 63.892 ± 0.006°
• Cell volume: 719.9 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No