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Information card for entry 7119128
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| Coordinates | 7119128.cif |
|---|---|
| External links | PubChem |
| Chemical name | N-benzyl-4-methyl-N-(4-methyl-1-oxo-1H-isochromen-3-yl)benzenesulfonamide |
|---|---|
| Formula | C24 H21 N O4 S |
| Calculated formula | C24 H21 N O4 S |
| SMILES | S(=O)(=O)(N(c1oc(=O)c2c(c1C)cccc2)Cc1ccccc1)c1ccc(C)cc1 |
| Title of publication | Regioselective synthesis of 3,4-disubstituted isocoumarins through the Pd-catalyzed annulation of 2-iodoaromatic acids with ynamides |
| Authors of publication | Hongxu Liu; Yanyan Yang; Jie Wu; Xiao-Na Wang; Junbiao Chang |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 6801 |
| a | 10.284 ± 0.0003 Å |
| b | 26.1213 ± 0.0007 Å |
| c | 15.8601 ± 0.0004 Å |
| α | 90° |
| β | 102.69 ± 0.001° |
| γ | 90° |
| Cell volume | 4156.4 ± 0.2 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54178 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. |
7119128.cif |
| 192220 | 2017-02-17 | cif/7 Fixing Z values and formulae |
7119128.cif |
| 185773 | 2016-08-12 | cif/ Adding structures of 7119128, 7119129 via cif-deposit CGI script. |
7119128.cif |
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Users of the data should acknowledge the original authors of the
structural data.