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Information card for entry 2239436
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| Coordinates | 2239436.cif |
|---|---|
| Structure factors | 2239436.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(1,3-Dioxoisoindolin-2-yl)methyl]benzenesulfonamide |
|---|---|
| Formula | C15 H12 N2 O4 S |
| Calculated formula | C15 H12 N2 O4 S |
| SMILES | O=C1N(Cc2ccc(cc2)S(=O)(=O)N)C(=O)c2c1cccc2 |
| Title of publication | 4-[(1,3-Dioxoisoindolin-2-yl)methyl]benzenesulfonamide |
| Authors of publication | Mague, Joel T.; Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; El-Sherbeny, Magda A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o291 - o292 |
| a | 4.9803 ± 0.0001 Å |
| b | 26.5291 ± 0.0007 Å |
| c | 10.274 ± 0.0003 Å |
| α | 90° |
| β | 90.804 ± 0.001° |
| γ | 90° |
| Cell volume | 1357.3 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0475 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239436.cif 2239436.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239436.cif 2239436.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239436.cif 2239436.hkl |
| 110719 | 2014-04-19 | cif/ hkl/ Adding structures of 2239436 via cif-deposit CGI script. |
2239436.cif 2239436.hkl |
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Users of the data should acknowledge the original authors of the
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