Information card for entry 2021241

Structure parameters

• Chemical name: 4-[(4-Chlorobenzyl)sulfanyl]-5,6-dimethyl-2-phenylpyrimidine
• Formula: C19 H17 Cl N2 S
• Calculated formula: C19 H17 Cl N2 S
• SMILES: Clc1ccc(CSc2nc(nc(c2C)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: 14.4729 ± 0.0008 Å
• b: 11.4849 ± 0.0005 Å
• c: 10.3302 ± 0.0006 Å
• α: 90°
• β: 104.605 ± 0.005°
• γ: 90°
• Cell volume: 1661.6 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1626
• 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