Information card for entry 7226249

Structure parameters

• Chemical name: 1-(2-Fluorophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1H)-thione
• Formula: C13 H15 F N2 S
• Calculated formula: C13 H15 F N2 S
• SMILES: S=C1N(c2c(F)cccc2)C(=CC(N1)(C)C)C
• Title of publication: A One-pot Multicomponent Facile Synthesis of Dihydropyrimidin-2(1H)-thione Derivatives using Triphenylgermane as a Catalyst and its Binding Pattern Validation
• Authors of publication: Andleeb, Sohaila; Imtiaz-ud-Din, Imtiaz-ud-Din; Rauf, Muhammad Khawar; Azam, Syed Sikander; Badshah, Amin; Sadaf, Haseeba; Raheel, Ahmad; Tahir, Muhammad Nawaz; Raza, Saad
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.7432 ± 0.0008 Å
• b: 7.155 ± 0.0005 Å
• c: 18.8125 ± 0.0014 Å
• α: 90°
• β: 91.594 ± 0.005°
• γ: 90°
• Cell volume: 1310.96 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No