Information card for entry 2023451

Structure parameters

• Chemical name: 2-[(2,4-Dimethylbenzyl)sulfanyl]pyrimidine-4,6-diamine
• Formula: C13 H16 N4 S
• Calculated formula: C13 H16 N4 S
• SMILES: S(c1nc(N)cc(n1)N)Cc1c(cc(cc1)C)C
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(2,4-di-methyl-benz-yl)sulfan-yl]pyrimidine-4,6-di-amine.
• Authors of publication: Salieva, Gulrukh; Kholikov, Tursunali; Okmanov, Rasul Ya; Matchanov, Alimjon; Khodjaniyazov, Khamid U.; Kadirova, Shakhnoza; Torambetov, Batirbay
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 328 - 331
• a: 14.482 ± 0.003 Å
• b: 9.385 ± 0.0019 Å
• c: 10.59 ± 0.002 Å
• α: 90°
• β: 108.07 ± 0.03°
• γ: 90°
• Cell volume: 1368.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No