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Information card for entry 2227246
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| Coordinates | 2227246.cif |
|---|---|
| Structure factors | 2227246.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | oleanolic acid ethanolate |
|---|---|
| Chemical name | 3β-hydroxyolean-12-en-28-oic acid ethanol monosolvate |
| Formula | C32 H54 O4 |
| Calculated formula | C32 H54 O4 |
| SMILES | O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C.CCO |
| Title of publication | Oleanolic acid ethanol monosolvate |
| Authors of publication | Froelich, Anna; Gzella, Andrzej K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2790 |
| a | 16.3616 ± 0.0014 Å |
| b | 7.2587 ± 0.0005 Å |
| c | 25.786 ± 0.002 Å |
| α | 90° |
| β | 107.5 ± 0.009° |
| γ | 90° |
| Cell volume | 2920.7 ± 0.4 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0389 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227246.cif 2227246.hkl |
| 181193 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/72. |
2227246.cif 2227246.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227246.cif 2227246.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227246.cif 2227246.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227246.cif 2227246.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227246.cif 2227246.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227246.cif 2227246.hkl |
| 4283 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227246 via cif-deposit CGI script. |
2227246.cif |
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Users of the data should acknowledge the original authors of the
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