Information card for entry 4113667

Structure parameters

• Chemical name: manuscript number (JA0292748) [1-(Toluene-4-sulfonyl)-2,3-dihydro-1H-quinolin-4 -ylidene-3-spirocyclopent-2'-ene]-acetic acid methyl ester.
• Formula: C23 H23 N O4 S
• Calculated formula: C23 H23 N O4 S
• SMILES: S(=O)(=O)(N1CC2(/C(=C/C(=O)OC)c3ccccc13)C=CCC2)c1ccc(cc1)C
• Title of publication: Highly Enantioselective Quinoline Synthesis via Ene-type Cyclization of 1,7-Enynes Catalyzed by a Cationic BINAP-Palladium(II) Complex
• Authors of publication: Manabu Hatano; Koichi Mikami
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 4704 - 4705
• a: 8.7403 ± 0.0002 Å
• b: 14.6538 ± 0.0007 Å
• c: 8.4165 ± 0.0003 Å
• α: 99.17 ± 0.001°
• β: 90.207 ± 0.003°
• γ: 72.859 ± 0.002°
• Cell volume: 1015.85 ± 0.07 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 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: 0.0654
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.804
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No