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Information card for entry 2020954
Preview
| Coordinates | 2020954.cif |
|---|---|
| Structure factors | 2020954.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-[3-(2-Chlorobenzoyl)-5-ethylthiophen-2-yl]-2,6-difluorobenzamide |
|---|---|
| Formula | C20 H14 Cl F2 N O2 S |
| Calculated formula | C20 H14 Cl F2 N O2 S |
| 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 | 58.0164 ± 0.001 Å |
| b | 7.8002 ± 0.0002 Å |
| c | 16.1365 ± 0.0003 Å |
| α | 90° |
| β | 92.105 ± 0.001° |
| γ | 90° |
| Cell volume | 7297.5 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.119 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1349 |
| Weighted residual factors for all reflections included in the refinement | 0.1587 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2020954.cif 2020954.hkl |
| 205532 | 2018-01-24 | cif/ hkl/ Adding structures of 2020949, 2020950, 2020951, 2020952, 2020953, 2020954, 2020955 via cif-deposit CGI script. |
2020954.cif 2020954.hkl |
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Users of the data should acknowledge the original authors of the
structural data.