Information card for entry 7226252

Structure parameters

• Formula: C13 H13 Cl3 N2 S
• Calculated formula: C13 H13 Cl3 N2 S
• SMILES: Clc1c(N2C(=S)NC(C=C2C)(C)C)c(Cl)cc(Cl)c1
• 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: 15.2154 ± 0.0011 Å
• b: 11.9065 ± 0.0009 Å
• c: 17.0387 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3086.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No