Information card for entry 4027742

Structure parameters

• Formula: C18 H16 Cl N O
• Calculated formula: C18 H16 Cl N O
• SMILES: Clc1ccc2[nH]cc([C@@H](CC(=O)c3ccccc3)C)c2c1
• Title of publication: NMR Spectroscopic Characterization and DFT Calculations of Zirconium(IV)-3,3'-Br2-BINOLate and Related Complexes Used in an Enantioselective Friedel-Crafts Alkylation of Indoles with α,β-Unsaturated Ketones
• Authors of publication: Gonzalo Blay; Joan Cano; Luz Cardona; Isabel Fernández; M. Carmen Muñoz; José R. Pedro; Carlos Vila
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10545 - 10556
• a: 5.439 ± 0.0001 Å
• b: 13.884 ± 0.0003 Å
• c: 19.535 ± 0.0005 Å
• α: 90 ± 0.001°
• β: 90 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 1475.19 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0787
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No