Information card for entry 7154445

Structure parameters

• Chemical name: 2,2,2-trichloro-1-(1-methyl-1H-indol-3-yl)ethan-1-one
• Formula: C11 H8 Cl3 N O
• Calculated formula: C11 H8 Cl3 N O
• SMILES: ClC(Cl)(Cl)C(=O)c1cn(c2c1cccc2)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: 9.8736 ± 0.0005 Å
• b: 11.2992 ± 0.0004 Å
• c: 10.6096 ± 0.0005 Å
• α: 90°
• β: 98.358 ± 0.005°
• γ: 90°
• Cell volume: 1171.08 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No