Information card for entry 2222616

Structure parameters

• Chemical name: 3-(2-Chloroethyl)-2-methyl-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-one
• Formula: C11 H11 Cl N2 O
• Calculated formula: C11 H11 Cl N2 O
• SMILES: ClCCc1c(=O)n2ccccc2nc1C
• Title of publication: 3-(2-Chloroethyl)-2-methyl-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-one
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Hakim Al-Arique, Q. N. M.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1987 - o1988
• a: 4.2546 ± 0.0004 Å
• b: 11.6274 ± 0.001 Å
• c: 20.604 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1019.28 ± 0.16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes