Information card for entry 2235705

Structure parameters

• Chemical name: 1-Dichloroacetyl-8a-methyl-1,2,3,4,6,7,8,8a- octahydropyrrolo[1,2-<i>a</i>]pyrimidin-6-one
• Formula: C10 H14 Cl2 N2 O2
• Calculated formula: C10 H14 Cl2 N2 O2
• SMILES: C(C(=O)N1CCCN2C1(C)CCC2=O)(Cl)Cl
• Title of publication: 1-Dichloroacetyl-8a-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-<i>a</i>]pyrimidin-6-one
• Authors of publication: Gao, Shuang; Zhao, Li-xia; Ye, Fei; Fu, Ying; Xing, Zhi-yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o1982
• a: 10.312 ± 0.002 Å
• b: 14.997 ± 0.003 Å
• c: 15.666 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2422.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes