Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226439
Preview
| Coordinates | 2226439.cif |
|---|---|
| Structure factors | 2226439.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Neoirietriol |
|---|---|
| Chemical name | (1<i>R</i>,4<i>S</i>,4a<i>S</i>,7<i>R</i>,8a<i>R</i>)-4-bromo-7- [(1<i>S</i>,3<i>R</i>)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a- dimethyldecahydronaphthalene-1,7,8a-triol |
| Formula | C20 H34 Br2 O3 |
| Calculated formula | C20 H34 Br2 O3 |
| SMILES | Br[C@H]1CC[C@@](O)([C@@]2(O)C[C@](O)(CC[C@]12C)[C@]1(CC[C@@H](Br)C1(C)C)C)C |
| Title of publication | Neoirietriol |
| Authors of publication | Takahashi, Hiroki; Takahashi, Yoshinori; Suzuki, Minoru; Abe, Tsuyoshi; Masuda, Michio |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1795 |
| a | 7.5026 ± 0.0002 Å |
| b | 11.3985 ± 0.0003 Å |
| c | 12.1498 ± 0.0005 Å |
| α | 90° |
| β | 94.978 ± 0.0003° |
| γ | 90° |
| Cell volume | 1035.11 ± 0.06 Å3 |
| Cell temperature | 296.1 K |
| Ambient diffraction temperature | 296.1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for all reflections included in the refinement | 0.1506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 0.71069 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. |
2226439.cif 2226439.hkl |
| 181185 | 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 2/22/64. |
2226439.cif 2226439.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. |
2226439.cif 2226439.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226439.cif 2226439.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. | 2226439.cif 2226439.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226439.cif 2226439.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226439.cif 2226439.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226439.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.