Information card for entry 7108320

Structure parameters

• Formula: C16 H14 N2 O3
• Calculated formula: C16 H14 N2 O3
• SMILES: O=C(C(=O)OC)C[C@H](c1[nH]ccc1)c1ccc(cc1)C#N
• Title of publication: Highly enantioselective Friedel-Crafts alkylation of indoles and pyrrole with beta,gamma-unsaturated alpha-ketoesters catalyzed by heteroarylidene-tethered bis(oxazoline) copper complexes
• Authors of publication: Lei Liu; Hongli Ma; Yumei Xiao; Fengpei Du; Zhaohai Qin; Nan Li; Bin Fu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9281
• a: 9.8802 ± 0.0012 Å
• b: 10.1254 ± 0.0015 Å
• c: 14.573 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1457.9 ± 0.3 ų
• Cell temperature: 100.2 K
• Ambient diffraction temperature: 100.2 K
• Number of distinct elements: 4
• 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: 0.033
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No