Information card for entry 2219227

Structure parameters

• Chemical name: 2-[2-Chloro-5-(trifluoromethyl)phenyl]hexahydropyrimidine monohydrate
• Formula: C11 H14 Cl F3 N2 O
• Calculated formula: C11 H14 Cl F2.9925 N2 O
• SMILES: FC(c1ccc(c(c1)C1NCCCN1)Cl)(F)F.O
• Title of publication: 2-[2-Chloro-5-(trifluoromethyl)phenyl]hexahydropyrimidine monohydrate
• Authors of publication: Fun, Hoong-Kun; Kia, Reza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1840 - o1841
• a: 7.0745 ± 0.0002 Å
• b: 18.6119 ± 0.0005 Å
• c: 19.0631 ± 0.0005 Å
• α: 90°
• β: 91.01 ± 0.002°
• γ: 90°
• Cell volume: 2509.65 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1044
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes