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Information card for entry 2241887
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| Coordinates | 2241887.cif |
|---|---|
| Structure factors | 2241887.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | olivetolic acid |
|---|---|
| Chemical name | 2,4-Dihydroxy-6-pentylbenzoic acid |
| Formula | C12 H16 O4 |
| Calculated formula | C12 H16 O4 |
| SMILES | Oc1cc(c(c(O)c1)C(=O)O)CCCCC |
| Title of publication | Crystal structure of olivetolic acid: a natural product from <i>Cetrelia sanguinea</i> (Schaer.) |
| Authors of publication | Ismed, Friardi; Farhan, Aulia; Bakhtiar, Amri; Zaini, Erizal; Nugraha, Yuda Prasetya; Dwichandra Putra, Okky; Uekusa, Hidehiro |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 1587 - 1589 |
| a | 14.2527 ± 0.0008 Å |
| b | 4.7524 ± 0.0003 Å |
| c | 17.6489 ± 0.0011 Å |
| α | 90° |
| β | 103.538 ± 0.004° |
| γ | 90° |
| Cell volume | 1162.22 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0497 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241887.cif 2241887.hkl |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
2241887.cif 2241887.hkl |
| 187403 | 2016-10-19 | cif/ hkl/ Adding structures of 2241887 via cif-deposit CGI script. |
2241887.cif 2241887.hkl |
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Users of the data should acknowledge the original authors of the
structural data.