Information card for entry 7154444

Structure parameters

• Chemical name: 2,2,2-trichloro-1-(1H-indol-3-yl)ethan-1-one
• Formula: C10 H6 Cl3 N O
• Calculated formula: C10 H6 Cl3 N O
• SMILES: c1(c[nH]c2ccccc12)C(=O)C(Cl)(Cl)Cl
• 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: 20.5153 ± 0.0014 Å
• b: 6.7406 ± 0.0004 Å
• c: 7.4148 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1025.36 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No