Information card for entry 4113666

Structure parameters

• Chemical name: manuscript number (JA0292748) 4-Methylene-1-(toluene-4-sulfonyl)-1,2,3,4-tetrahydro -quinoline-3-spiro-4'-(3',4'-dihydro-2H-pyran).
• Formula: C21 H21 N O3 S
• Calculated formula: C21 H21 N O3 S
• SMILES: S(=O)(=O)(N1CC2(C(=C)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: 9.3996 ± 0.0002 Å
• b: 19.402 ± 0.0004 Å
• c: 9.8885 ± 0.0002 Å
• α: 90°
• β: 92.88 ± 0.001°
• γ: 90°
• Cell volume: 1801.1 ± 0.06 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.56
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No