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Information card for entry 2020982
Preview
| Coordinates | 2020982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(4-Nitrophenyl)-2-phthalimidoethanesulfonamide |
|---|---|
| Formula | C16 H13 N3 O6 S |
| Calculated formula | C16 H13 N3 O6 S |
| SMILES | S(=O)(=O)(Nc1ccc(N(=O)=O)cc1)CCN1C(=O)c2c(C1=O)cccc2 |
| Title of publication | Substituent position effect on the crystal structures of <i>N</i>-phenyl-2-phthalimidoethanesulfonamide derivatives |
| Authors of publication | Sevinçek, Resul; Barut Celepci, Duygu; Köktaş Koca, Serap; Akgül, Özlem; Aygün, Muittin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 31 - 36 |
| a | 7.1547 ± 0.0006 Å |
| b | 10.4322 ± 0.0013 Å |
| c | 11.8228 ± 0.0016 Å |
| α | 100.106 ± 0.011° |
| β | 104.043 ± 0.01° |
| γ | 102.278 ± 0.009° |
| Cell volume | 812.14 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0708 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.1051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020982.cif |
| 205706 | 2018-01-26 | cif/ hkl/ Adding structures of 2020981, 2020982, 2020983, 2020984 via cif-deposit CGI script. |
2020982.cif |
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Users of the data should acknowledge the original authors of the
structural data.