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Information card for entry 7118349
Preview
| Coordinates | 7118349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R)-5,7-dimethoxy-2,2,4-trimethyl-4-(1-tosyl-1H-indol-3-yl)-1,2,3,4-tetrahydroquinoline |
|---|---|
| Formula | C29 H32 N2 O4 S |
| Calculated formula | C29 H32 N2 O4 S |
| SMILES | S(=O)(=O)(n1c2c(c(c1)[C@@]1(c3c(NC(C1)(C)C)cc(OC)cc3OC)C)cccc2)c1ccc(cc1)C |
| Title of publication | The catalytic enantioselective synthesis of tetrahydroquinolines containing all-carbon quaternary stereocenters via the formation of aza-ortho-xylylene with 1,2-dihydroquinoline as a precursor. |
| Authors of publication | Li, Guangxun; Liu, Hongxin; Wang, Yingwei; Zhang, Shiqi; Lai, Shujun; Tang, Ling; Zhao, Jinzhong; Tang, Zhuo |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 11 |
| Pages of publication | 2304 - 2306 |
| a | 12.959 ± 0.0002 Å |
| b | 7.94026 ± 0.00011 Å |
| c | 14.0403 ± 0.0002 Å |
| α | 90° |
| β | 116.595 ± 0.002° |
| γ | 90° |
| Cell volume | 1291.86 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0311 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118349.cif |
| 175892 | 2016-02-04 | cif/ Updating files of 7118349 Original log message: Adding full bibliography for 7118349.cif. |
7118349.cif |
| 173538 | 2016-01-06 | cif/ Adding structures of 7118349 via cif-deposit CGI script. |
7118349.cif |
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