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Information card for entry 4027220
Preview
| Coordinates | 4027220.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Tetrahydroquinoline |
|---|---|
| Formula | C25 H22 F3 N O3 S |
| Calculated formula | C25 H22 F3 N O3 S |
| SMILES | S(=O)(=O)(c1ccc(C)cc1)N1c2c(C(CC\1=C/c1ccc(cc1)C(F)(F)F)OC)cccc2 |
| Title of publication | Palladium-Catalyzed Approach for the General Synthesis of (E)-2-Arylmethylidene-N-tosylindolines and (E)-2-Arylmethylidene-N-tosyl/nosyltetrahydroquinolines: Access to 2-Substituted Indoles and Quinolines |
| Authors of publication | Chinmay Chowdhury; Bimolendu Das; Sanjukta Mukherjee; Basudeb Achari |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 5108 - 5119 |
| a | 11.5728 ± 0.0013 Å |
| b | 13.8184 ± 0.0016 Å |
| c | 14.6931 ± 0.0016 Å |
| α | 90° |
| β | 97.691 ± 0.005° |
| γ | 90° |
| Cell volume | 2328.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0818 |
| Residual factor for significantly intense reflections | 0.0705 |
| Weighted residual factors for significantly intense reflections | 0.2407 |
| Weighted residual factors for all reflections included in the refinement | 0.2524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.931 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027220.cif |
| 178451 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72. |
4027220.cif |
| 81292 | 2013-04-15 | cif/ Adding structures of 4027220 via cif-deposit CGI script. |
4027220.cif |
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Users of the data should acknowledge the original authors of the
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