Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228458
Preview
| Coordinates | 2228458.cif |
|---|---|
| Structure factors | 2228458.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (3<i>R</i>,6<i>R</i>,12<i>R</i>,20<i>S</i>,24<i>S</i>)- 20,24-Epoxydammarane-3,6,12,25-tetraol dihydrate |
|---|---|
| Formula | C30 H56 O7 |
| Calculated formula | C30 H56 O7 |
| SMILES | CC1(C)[C@@H](CC[C@@]2([C@@H]1[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)C)O.O.O |
| Title of publication | (3<i>R</i>,6<i>R</i>,12<i>R</i>,20<i>S</i>,24<i>S</i>)-20,24-Epoxydammarane-3,6,12,25-tetraol dihydrate |
| Authors of publication | Meng, Qing-Guo; Liu, Lian-Dong; Guo, Huan-Mei; Bi, Yi; Wang, Liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3210 |
| a | 11.4575 ± 0.0015 Å |
| b | 15.457 ± 0.002 Å |
| c | 16.726 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2962.2 ± 0.7 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 | 0.0469 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 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. |
2228458.cif 2228458.hkl |
| 181205 | 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 2/22/84. |
2228458.cif 2228458.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. |
2228458.cif 2228458.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228458.cif 2228458.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. | 2228458.cif 2228458.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228458.cif 2228458.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228458.cif 2228458.hkl |
| 5789 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228452, 2228453, 2228454, 2228455, 2228456, 2228457, 2228458, 2228459, 2228460, 2228461 via cif-deposit CGI script. |
2228458.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.