Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543625
Preview
| Coordinates | 1543625.cif |
|---|---|
| Structure factors | 1543625.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4,6-Dimethyl-benzofuran-3-yl-acetic acid |
|---|---|
| Chemical name | 2-(4,6-Dimethyl-1-benzofuran-3-yl)acetic acid |
| Formula | C12 H12 O3 |
| Calculated formula | C12 H12 O3 |
| SMILES | C(=O)(Cc1coc2c1c(cc(c2)C)C)O |
| Title of publication | 2-(4,6-Dimethyl-1-benzofuran-3-yl)acetic acid |
| Authors of publication | Ramprasad, N.; Gowda, Ramakrishna; Gowda, K.V. Arjuna; Basanagouda, Mahantesha |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161032 |
| a | 9.5048 ± 0.0004 Å |
| b | 4.8237 ± 0.0002 Å |
| c | 23.3395 ± 0.0011 Å |
| α | 90° |
| β | 100.829 ± 0.002° |
| γ | 90° |
| Cell volume | 1051.02 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543625.cif 1543625.hkl |
| 184298 | 2016-07-08 | cif/ hkl/ Adding structures of 1543625 via cif-deposit CGI script. |
1543625.cif 1543625.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.