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Information card for entry 4113666
Preview
| Coordinates | 4113666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113666.cif |
| 178907 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/36. |
4113666.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113666.cif |
| 66932 | 2012-09-17 | cif/ Adding structures of 4113666 via cif-deposit CGI script. |
4113666.cif |
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Users of the data should acknowledge the original authors of the
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