Information card for entry 7226248

Structure parameters

• Chemical name: 1-(2-Bromophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1H)-thione
• Formula: C13 H15 Br N2 S
• Calculated formula: C13 H15 Br N2 S
• SMILES: Brc1c(N2C(=S)NC(C=C2C)(C)C)cccc1
• 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: 12.3156 ± 0.0007 Å
• b: 8.5081 ± 0.0005 Å
• c: 14.8996 ± 0.0009 Å
• α: 90°
• β: 114.046 ± 0.003°
• γ: 90°
• Cell volume: 1425.73 ± 0.15 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: 0.1158
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No