Information card for entry 7226250

Structure parameters

• Formula: C13 H14 Cl N3 O2 S
• Calculated formula: C13 H14 Cl N3 O2 S
• SMILES: Clc1c(N2C(=S)NC(C=C2C)(C)C)cc(N(=O)=O)cc1
• 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: 6.3088 ± 0.0005 Å
• b: 10.101 ± 0.0008 Å
• c: 12.0187 ± 0.001 Å
• α: 91.338 ± 0.004°
• β: 98.933 ± 0.003°
• γ: 99.8 ± 0.004°
• Cell volume: 744.59 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No