Information card for entry 2225342

Structure parameters

• Chemical name: 4-Chloro-2-{3-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]phenylsulfanyl}- 6-methoxypyrimidine
• Formula: C19 H23 Cl2 N3 O S
• Calculated formula: C19 H23 Cl2 N3 O S
• SMILES: c1(cccc(c1CN1C[C@H](C[C@H](C1)C)C)Cl)Sc1nc(cc(n1)OC)Cl
• Title of publication: 4-Chloro-2-{3-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]phenylsulfanyl}-6-methoxypyrimidine
• Authors of publication: Zou, Guanglong; Zhu, Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o650
• a: 8 ± 0.004 Å
• b: 11.454 ± 0.006 Å
• c: 12.001 ± 0.007 Å
• α: 87.82 ± 0.007°
• β: 76.084 ± 0.006°
• γ: 77.7 ± 0.006°
• Cell volume: 1042.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1191
• 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