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Information card for entry 7119128
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Coordinates | 7119128.cif |
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Chemical name | N-benzyl-4-methyl-N-(4-methyl-1-oxo-1H-isochromen-3-yl)benzenesulfonamide |
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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 |
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