Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020952
Preview
| Coordinates | 2020952.cif |
|---|---|
| Structure factors | 2020952.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[3-(2-Chlorobenzoyl)-5-ethylthiophen-2-yl]-2-iodobenzamide |
|---|---|
| Formula | C20 H15 Cl I N O2 S |
| Calculated formula | C20 H15 Cl I N O2 S |
| SMILES | C(=O)(Nc1sc(cc1C(=O)c1c(Cl)cccc1)CC)c1c(I)cccc1 |
| Title of publication | Synthesis and structures of six closely related <i>N</i>-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]arylamides, together with an isolated reaction intermediate: order <i>versus</i> disorder, molecular conformations and hydrogen bonding in zero, one and two dimensions |
| Authors of publication | Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| a | 8.1813 ± 0.0006 Å |
| b | 11.8276 ± 0.0007 Å |
| c | 20.1347 ± 0.0012 Å |
| α | 90° |
| β | 94.388 ± 0.002° |
| γ | 90° |
| Cell volume | 1942.6 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0803 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205532 (current) | 2018-01-24 | cif/ hkl/ Adding structures of 2020949, 2020950, 2020951, 2020952, 2020953, 2020954, 2020955 via cif-deposit CGI script. |
2020952.cif 2020952.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.