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Information card for entry 8105504
Preview
| Coordinates | 8105504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H11 Cl2 N O3 |
|---|---|
| Calculated formula | C11 H11 Cl2 N O3 |
| SMILES | Clc1cc(NC(=O)CCCC(=O)O)cc(Cl)c1 |
| Title of publication | Crystal structure of 4-[(3,5-dichlorophenyl)carbamoyl]butanoic acid, C11H11Cl2NO3 |
| Authors of publication | Hanifa, Bibi; Sirajuddin, Muhammad; Lo, Kong Mun; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 6 |
| Pages of publication | 1495 - 1497 |
| a | 17.2336 ± 0.0003 Å |
| b | 4.9604 ± 0.0001 Å |
| c | 14.3696 ± 0.0003 Å |
| α | 90° |
| β | 100.97 ± 0.002° |
| γ | 90° |
| Cell volume | 1205.95 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0356 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276235 (current) | 2022-06-24 | cif/ Adding structures of 8105504 via cif-deposit CGI script. |
8105504.cif |
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Users of the data should acknowledge the original authors of the
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