Information card for entry 4113665

Structure parameters

• Chemical name: manuscript number (JA0292748) [1-(Toluene-4-sulfonyl)-2,3-dihydro-1H-quinolin-[spiro -4'-(3',4'-dihydro-2H-pyran)]-acetic acid methyl ester
• Formula: C23 H23 N O5 S
• Calculated formula: C23 H23 N O5 S
• SMILES: S(=O)(=O)(N1CC2(/C(=C/C(=O)OC)c3ccccc13)C=COCC2)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: 8.7188 ± 0.0005 Å
• b: 14.5607 ± 0.0007 Å
• c: 8.5946 ± 0.0005 Å
• α: 99.563 ± 0.003°
• β: 89.526 ± 0.001°
• γ: 73.718 ± 0.004°
• Cell volume: 1031.05 ± 0.1 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: 0.0697
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.827
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No