Information card for entry 2021239

Structure parameters

• Chemical name: Ethyl 4-[(4-chlorobenzyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
• Formula: C21 H19 Cl N2 O2 S
• Calculated formula: C21 H19 Cl N2 O2 S
• SMILES: Clc1ccc(CSc2nc(nc(c2C(=O)OCC)C)c2ccccc2)cc1
• Title of publication: Synthesis, crystal structure and cytotoxic activity of novel 5-methyl-4-thiopyrimidine derivatives
• Authors of publication: Stolarczyk, Marcin; Bryndal, Iwona; Matera-Witkiewicz, Agnieszka; Lis, Tadeusz; Królewska-Golińska, Karolina; Cieślak, Marcin; Kaźmierczak-Barańska, Julia; Cieplik, Jerzy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1138 - 1145
• a: 7.8332 ± 0.0018 Å
• b: 10.401 ± 0.002 Å
• c: 12.166 ± 0.003 Å
• α: 76.05 ± 0.02°
• β: 84.86 ± 0.02°
• γ: 79.63 ± 0.02°
• Cell volume: 945.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes