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Information card for entry 2228726
Preview
| Coordinates | 2228726.cif |
|---|---|
| Structure factors | 2228726.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>)- 3,6,12-Triacetyl-20,24-epoxydammarane-3,6,12,25-tetraol |
|---|---|
| Formula | C36 H58 O8 |
| Calculated formula | C36 H58 O8 |
| SMILES | CC(C)([C@@H]1CC[C@@]([C@@H]2CC[C@]3(C)[C@@]4(C)C[C@H]([C@H]5[C@@]([C@@H]4C[C@@H]([C@@H]23)OC(=O)C)(C)CC[C@H](C5(C)C)OC(=O)C)OC(=O)C)(C)O1)O |
| Title of publication | (3<i>R</i>,6<i>R</i>,12<i>R</i>,20<i>S</i>,24<i>S</i>)-3,6,12-Triacetyl-20,24-epoxydammarane-3,6,12,25-tetraol |
| Authors of publication | Guo, Huan-Mei; Wang, Liang; Wang, Nan; Zhang, Jiang-Feng; Meng, Qing-Guo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o59 |
| a | 7.6936 ± 0.0011 Å |
| b | 16.151 ± 0.002 Å |
| c | 28.439 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3533.8 ± 0.8 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 | 0.0666 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
2228726.cif 2228726.hkl |
| 181208 | 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 2/22/87. |
2228726.cif 2228726.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. |
2228726.cif 2228726.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228726.cif 2228726.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. | 2228726.cif 2228726.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228726.cif 2228726.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228726.cif 2228726.hkl |
| 9859 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228726 via cif-deposit CGI script. |
2228726.cif |
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Users of the data should acknowledge the original authors of the
structural data.