Information card for entry 2200116

Structure parameters

• Chemical name: 6-Chloro-2-methylthio-4-[(2-phenylethyl)amino]pyrimidine
• Formula: C26 H28 Cl2 N6 S2
• Calculated formula: C26 H28 Cl2 N6 S2
• SMILES: n1c(SC)nc(NCCc2ccccc2)cc1Cl
• Title of publication: 6-Chloro-2-methylthio-4-[(2-phenylethyl)amino]pyrimidine
• Authors of publication: Lynch, Daniel E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: o198 - o199
• a: 20.038 ± 0.004 Å
• b: 11.358 ± 0.002 Å
• c: 12.043 ± 0.002 Å
• α: 90°
• β: 92.03 ± 0.03°
• γ: 90°
• Cell volume: 2739.2 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0822
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes