Information card for entry 7154446

Structure parameters

• Chemical name: 2,2-dichloro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one
• Formula: C7 H7 Cl2 N O
• Calculated formula: C7 H7 Cl2 N O
• SMILES: ClC(Cl)C(=O)c1n(ccc1)C
• Title of publication: Grignard-mediated reduction of 2,2,2-trichloro-1-arylethanones.
• Authors of publication: Essa, Ali H.; Lerrick, Reinner I.; Çiftçi, Eçe; Harrington, Ross W.; Waddell, Paul G.; Clegg, William; Hall, Michael J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5793 - 5803
• a: 5.9311 ± 0.0003 Å
• b: 10.5722 ± 0.0004 Å
• c: 13.4606 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 844.04 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0231
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No