Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022764
Preview
| Coordinates | 2022764.cif |
|---|---|
| Structure factors | 2022764.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-<i>N</i>-{2-[2-(Benzo[<i>b</i>]thiophen-2-yl)ethenyl]phenyl}-\ <i>N</i>-(prop-2-yn-1-yl)benzenesulfonamide |
|---|---|
| Formula | C25 H19 N O2 S2 |
| Calculated formula | C25 H19 N O2 S2 |
| SMILES | c12ccccc1cc(/C=C/c1ccccc1N(CC#C)S(=O)(=O)c1ccccc1)s2 |
| Title of publication | The synthesis, crystal structure and Hirshfeld surface analysis of the thio-phene derivatives 5-(phenyl-sulfon-yl)-5,6-di-hydro-benzo[4,5]thieno[3,2-<i>j</i>]phenanthridine and (<i>E</i>)-<i>N</i>-{2-[2-(benzo[<i>b</i>]thiophen-2-yl)ethenyl]phen-yl}-<i>N</i>-(prop-2-yn-1-yl)benzene-sulfonamide. |
| Authors of publication | Madhan, S.; NizamMohideen, M.; Pavunkumar, Vinayagam; MohanaKrishnan, Arasambattu K. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 6 |
| Pages of publication | 521 - 525 |
| a | 10.0085 ± 0.0004 Å |
| b | 8.6474 ± 0.0003 Å |
| c | 24.9024 ± 0.001 Å |
| α | 90° |
| β | 91.56 ± 0.002° |
| γ | 90° |
| Cell volume | 2154.44 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1645 |
| Weighted residual factors for all reflections included in the refinement | 0.1758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285055 (current) | 2023-07-06 | cif/ Updating files of 2022763, 2022764 Original log message: Adding full bibliography for 2022763--2022764.cif. |
2022764.cif 2022764.hkl |
| 283741 | 2023-05-13 | cif/ hkl/ Adding structures of 2022763, 2022764 via cif-deposit CGI script. |
2022764.cif 2022764.hkl |
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.