Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8105500
Preview
| Coordinates | 8105500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H15 N O4 |
|---|---|
| Calculated formula | C12 H15 N O4 |
| SMILES | OC(=O)CCCC(=O)Nc1ccccc1OC |
| Title of publication | Crystal structure of 4-[(2-methoxyphenyl)carbamoyl]butanoic acid, C12H15NO4 |
| Authors of publication | Hanifa, Bibi; Sirajuddin, Muhammad; Khan, Hizbullah; 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 | 1481 - 1483 |
| a | 7.4325 ± 0.0003 Å |
| b | 7.5171 ± 0.0003 Å |
| c | 23.7377 ± 0.0009 Å |
| α | 87.78 ± 0.003° |
| β | 89.105 ± 0.003° |
| γ | 61.299 ± 0.004° |
| Cell volume | 1162.42 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0626 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1618 |
| Weighted residual factors for all reflections included in the refinement | 0.1652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276231 (current) | 2022-06-24 | cif/ Adding structures of 8105500 via cif-deposit CGI script. |
8105500.cif |
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.