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Information card for entry 2229745
Preview
| Coordinates | 2229745.cif |
|---|---|
| Structure factors | 2229745.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (3<i>R</i>,6<i>R</i>,12<i>R</i>,20<i>S</i>,24<i>R</i>)-20,24-Epoxydammarane- 3,6,12,25-tetraol |
|---|---|
| Formula | C30 H52 O5 |
| Calculated formula | C30 H52 O5 |
| SMILES | [C@@H]1(CC[C@@]2(C)[C@H](C1(C)C)[C@H](C[C@]1(C)[C@@H]2C[C@H]([C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](C(C)(C)O)O1)O)O)O |
| Title of publication | (3<i>R</i>,6<i>R</i>,12<i>R</i>,20<i>S</i>,24<i>R</i>)-20,24-Epoxydammarane-3,6,12,25-tetraol |
| Authors of publication | Zhang, Lei; Guo, Huan-Mei; Li, Wen-Juan; Gao, Yi-Jun; Meng, Qing-Guo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o846 |
| a | 12.7918 ± 0.0006 Å |
| b | 13.7842 ± 0.0007 Å |
| c | 16.0902 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2837.1 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2229745.cif 2229745.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229745.cif 2229745.hkl |
| 181218 | 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 2/22/97. |
2229745.cif 2229745.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. |
2229745.cif 2229745.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229745.cif 2229745.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. | 2229745.cif 2229745.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229745.cif 2229745.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229745.cif 2229745.hkl |
| 19216 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229745 via cif-deposit CGI script. |
2229745.cif |
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Users of the data should acknowledge the original authors of the
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