Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020970
Preview
| Coordinates | 2020970.cif |
|---|---|
| Structure factors | 2020970.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(3-Benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-2-yl)-2,6-difluorobenzamide |
|---|---|
| Formula | C22 H17 F2 N O2 S |
| Calculated formula | C22 H17 F2 N O2 S |
| Title of publication | Four closely related <i>N</i>-(3-benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-2-yl)benzamides: order <i>versus</i> disorder, and similar molecular conformations but different modes of supramolecular aggregation, with a new disordered refinement of 2-amino-3-benzoyl-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene |
| 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 | 1 |
| Pages of publication | 45 - 53 |
| a | 7.6718 ± 0.0003 Å |
| b | 9.8833 ± 0.0003 Å |
| c | 13.5925 ± 0.0005 Å |
| α | 104.925 ± 0.004° |
| β | 95.476 ± 0.002° |
| γ | 103.633 ± 0.003° |
| Cell volume | 954.32 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2020970.cif 2020970.hkl |
| 205700 | 2018-01-26 | cif/ hkl/ Adding structures of 2020968, 2020969, 2020970, 2020971, 2020972 via cif-deposit CGI script. |
2020970.cif 2020970.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.