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Information card for entry 1544215
Preview
| Coordinates | 1544215.cif |
|---|---|
| Structure factors | 1544215.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 6-Methyl-1-benzofuran-3-yl acetic acid |
|---|---|
| Formula | C11 H10 O3 |
| Calculated formula | C11 H10 O3 |
| SMILES | C(=O)(Cc1c2ccc(cc2oc1)C)O |
| Title of publication | 2-(6-Methyl-1-benzofuran-3-yl)acetic acid |
| Authors of publication | Ramprasad, N.; Gowda, K. V. Arjuna; Gowda, Ramakrishna; Basanagouda, Mahantesha; Kantharaj, K. S.; Gowda, G. V. Jagadeesha |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161434 |
| a | 26.2392 ± 0.0008 Å |
| b | 5.1197 ± 0.0001 Å |
| c | 14.2546 ± 0.0004 Å |
| α | 90° |
| β | 103.826 ± 0.001° |
| γ | 90° |
| Cell volume | 1859.43 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
1544215.cif 1544215.hkl |
| 186805 | 2016-09-28 | cif/ hkl/ Adding structures of 1544215 via cif-deposit CGI script. |
1544215.cif 1544215.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.