Information card for entry 7154447

Structure parameters

• Chemical name: 2,2-dichloro-1-(1-methyl-1H-indol-3-yl)ethan-1-one
• Formula: C11 H9 Cl2 N O
• Calculated formula: C11 H9 Cl2 N O
• SMILES: ClC(Cl)C(=O)c1c2c(n(c1)C)cccc2
• 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: 6.9827 ± 0.0004 Å
• b: 11.0753 ± 0.0006 Å
• c: 14.6118 ± 0.0011 Å
• α: 90°
• β: 111.091 ± 0.005°
• γ: 90°
• Cell volume: 1054.31 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0503
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No