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Information card for entry 2242127
Preview
| Coordinates | 2242127.cif |
|---|---|
| Structure factors | 2242127.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Oxours-12-ene-27a,28-dioic acid |
|---|---|
| Formula | C30 H44 O5 |
| Calculated formula | C30 H44 O5 |
| SMILES | O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@H]([C@@H](CC1)C)C)C(=O)O)C(=O)O)C)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 3-oxours-12-ene-27a,28-dioic acid (quafrinoic acid) |
| Authors of publication | Bankeu Kezetas, Jean Jules; Dietagoum Madjouka, Stéphanie; Kumar, Rajesh; Ali, Muhammad Shaiq; Lenta Njakou, Bruno; Yousuf, Sammer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 763 - 766 |
| a | 8.3465 ± 0.0002 Å |
| b | 10.9783 ± 0.0003 Å |
| c | 14.6583 ± 0.0004 Å |
| α | 90° |
| β | 101.056 ± 0.001° |
| γ | 90° |
| Cell volume | 1318.22 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0421 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54178 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. |
2242127.cif 2242127.hkl |
| 199107 | 2017-07-25 | cif/ hkl/ Adding structures of 2242127 via cif-deposit CGI script. |
2242127.cif 2242127.hkl |
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Users of the data should acknowledge the original authors of the
structural data.