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Information card for entry 8105510
Preview
| Coordinates | 8105510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H15 N O4 |
|---|---|
| Calculated formula | C12 H15 N O4 |
| SMILES | OC(=O)CCCC(=O)Nc1cc(OC)ccc1 |
| Title of publication | Crystal structure of 4-[(3-methoxyphenyl)carbamoyl]butanoic acid, C12H15NO4 |
| Authors of publication | Sirajuddin, Muhammad; Hanifa, Bibi; Ullah, Sharif; 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 | 1519 - 1521 |
| a | 5.0167 ± 0.0002 Å |
| b | 7.9264 ± 0.0005 Å |
| c | 15.2073 ± 0.0007 Å |
| α | 98.909 ± 0.004° |
| β | 92.06 ± 0.004° |
| γ | 101.8 ± 0.004° |
| Cell volume | 583.36 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276241 (current) | 2022-06-24 | cif/ Adding structures of 8105510 via cif-deposit CGI script. |
8105510.cif |
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Users of the data should acknowledge the original authors of the
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