Information card for entry 7153890

Structure parameters

• Formula: C28 H25 N O3
• Calculated formula: C28 H25 N O3
• SMILES: c1ccc2c(c1)c1c(C[C@H]([C@H]([C@@H]1c1ccccc1)C(=O)C(=O)OC)c1ccccc1)n2C
• Title of publication: The asymmetric Cu(ii)-indolinylmethanol complex catalyzed Diels-Alder reaction of 2-vinylindoles with β,γ-unsaturated α-ketoesters: an efficient route to functionalized tetrahydrocarbazoles.
• Authors of publication: Ouyang, Banlai; Yu, Tingting; Luo, Renshi; Lu, Gui
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 4172 - 4176
• a: 8.9888 ± 0.00014 Å
• b: 6.81739 ± 0.00008 Å
• c: 18.275 ± 0.0002 Å
• α: 90°
• β: 100.482 ± 0.0014°
• γ: 90°
• Cell volume: 1101.21 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No