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Information card for entry 2020098
Preview
| Coordinates | 2020098.cif |
|---|---|
| Structure factors | 2020098.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(3-chlorophenyl)-2-phthalimidoethanesulfonamide |
|---|---|
| Formula | C16 H13 Cl N2 O4 S |
| Calculated formula | C16 H13 Cl N2 O4 S |
| SMILES | Clc1cccc(NS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)c1 |
| Title of publication | Positional isomeric effect on the crystallization of chlorine-substituted <i>N</i>-phenyl-2-phthalimidoethanesulfonamide derivatives |
| Authors of publication | Köktaş Koca, Serap; Sevinçek, Resul; Akgül, Özlem; Aygün, Muhittin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 839 - 843 |
| a | 5.5652 ± 0.0002 Å |
| b | 25.5022 ± 0.0012 Å |
| c | 11.5536 ± 0.0005 Å |
| α | 90° |
| β | 97.8 ± 0.004° |
| γ | 90° |
| Cell volume | 1624.57 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2020098.cif 2020098.hkl |
| 181870 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020098.cif 2020098.hkl |
| 153743 | 2015-08-28 | cif/ hkl/ Adding structures of 2020096, 2020097, 2020098 via cif-deposit CGI script. |
2020098.cif 2020098.hkl |
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Users of the data should acknowledge the original authors of the
structural data.