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Information card for entry 7154739
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| Coordinates | 7154739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-(2-chlorophenyl)-5-tosyl-3,3a,4,5-tetrahydroisoxazolo [4,3-c] quinoline - 3a- carbonitrile |
|---|---|
| Chemical name | 3-(2-chlorophenyl)-5-tosyl-3,3a,4,5-tetrahydroisoxazolo [4,3-c] quinoline - 3a- carbonitrile |
| Formula | C24 H18 Cl N3 O3 S |
| Calculated formula | C24 H18 Cl N3 O3 S |
| SMILES | S(=O)(=O)(N1C[C@]2(C(=NO[C@H]2c2ccccc2Cl)c2ccccc12)C#N)c1ccc(cc1)C |
| Title of publication | A novel protocol for the facile construction of tetrahydroquinoline fused tricyclic frameworks via an intramolecular 1,3-dipolar nitrile oxide cycloaddition reaction. |
| Authors of publication | Bakthadoss, Manickam; Vinayagam, Varathan |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 39 |
| Pages of publication | 10007 - 10014 |
| a | 9.398 ± 0.002 Å |
| b | 9.776 ± 0.002 Å |
| c | 24.059 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2210.4 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.09 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1529 |
| Weighted residual factors for all reflections included in the refinement | 0.1969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7154739.cif |
| 161099 | 2015-10-08 | cif/ Adding structures of 7154738, 7154739 via cif-deposit CGI script. |
7154739.cif |
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Users of the data should acknowledge the original authors of the
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