Information card for entry 7154452

Structure parameters

• Chemical name: diethyl 2-(1,1-dichloro-2-(1-methyl-1H-indol-3-yl)-2-oxoethyl)-2-hydroxymalonate
• Formula: C18 H19 Cl2 N O6
• Calculated formula: C18 H19 Cl2 N O6
• SMILES: ClC(Cl)(C(=O)c1c2c(n(C)c1)cccc2)C(O)(C(=O)OCC)C(=O)OCC
• 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: 8.6111 ± 0.0005 Å
• b: 10.1757 ± 0.0006 Å
• c: 11.1365 ± 0.0007 Å
• α: 87.574 ± 0.005°
• β: 70.982 ± 0.006°
• γ: 75.76 ± 0.005°
• Cell volume: 893.45 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No