Information card for entry 2238443

Structure parameters

• Chemical name: 2-[4-(2-Chloroacetyl)phenyl]-2-methyl-1-(pyrrolidin-1-yl)propan-1-one
• Formula: C16 H20 Cl N O2
• Calculated formula: C16 H20 Cl N O2
• SMILES: ClCC(=O)c1ccc(cc1)C(C(=O)N1CCCC1)(C)C
• Title of publication: 2-[4-(2-Chloroacetyl)phenyl]-2-methyl-1-(pyrrolidin-1-yl)propan-1-one
• Authors of publication: Ren, Dong-mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1326
• a: 8.738 ± 0.0017 Å
• b: 6.166 ± 0.0012 Å
• c: 28.67 ± 0.006 Å
• α: 90°
• β: 95.95 ± 0.03°
• γ: 90°
• Cell volume: 1536.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes