Information card for entry 2021240

Structure parameters

• Chemical name: {4-[(4-Chlorobenzyl)sulfanyl]-6-methyl-2-phenylpyrimidin-5-yl}methanol
• Formula: C19 H17 Cl N2 O S
• Calculated formula: C19 H17 Cl N2 O S
• SMILES: n1c(c2ccccc2)nc(SCc2ccc(Cl)cc2)c(CO)c1C
• 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: 4.6074 ± 0.0012 Å
• b: 22.882 ± 0.008 Å
• c: 31.816 ± 0.012 Å
• α: 90°
• β: 92.41 ± 0.05°
• γ: 90°
• Cell volume: 3351.3 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1052
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes