Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238945
Preview
| Coordinates | 2238945.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-{4-Methyl-<i>N</i>-[(2,3,4,9-tetrahydro-1<i>H</i>-carbazol-3-yl)methyl]benzenesulfonamido}ethyl 4-methylbenzenesulfonate |
|---|---|
| Formula | C29 H32 N2 O5 S2 |
| Calculated formula | C29 H32 N2 O5 S2 |
| SMILES | S(=O)(=O)(OCCN(S(=O)(=O)c1ccc(cc1)C)CC1CCc2[nH]c3c(c2C1)cccc3)c1ccc(cc1)C |
| Title of publication | 2-{4-Methyl-<i>N</i>-[(2,3,4,9-tetrahydro-1<i>H</i>-carbazol-3-yl)methyl]benzenesulfonamido}ethyl 4-methylbenzenesulfonate |
| Authors of publication | Göçmentürk, Mustafa; Ergün, Yavuz; Mougang-Soume, Berline; Çaylak Delibaş, Nagihan; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1797 - o1798 |
| a | 10.5719 ± 0.0005 Å |
| b | 10.8783 ± 0.0006 Å |
| c | 23.8868 ± 0.0011 Å |
| α | 90° |
| β | 93.507 ± 0.002° |
| γ | 90° |
| Cell volume | 2741.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0427 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238945.cif |
| 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. |
2238945.cif |
| 92392 | 2014-01-12 | cif/ Adding structures of 2238945 via cif-deposit CGI script. |
2238945.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.