Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226671
Preview
| Coordinates | 2226671.cif |
|---|---|
| Structure factors | 2226671.hkl |
| Original IUCr paper | HTML |
| Common name | Methyl isoeichlerialactone 0.56-hydrate |
|---|---|
| Chemical name | Methyl (3<i>S</i>,3a<i>R</i>,5a<i>R</i>,6<i>S</i>,7<i>S</i>,9a<i>R</i>,\ 9b<i>R</i>)-6,9a,9b-trimethyl-3-[(<i>R</i>)-2-methyl-5-oxotetrahydrofuran-\ 2-yl]-7-(prop-1-en-2-yl)dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]naphthalen-\ 6-yl)propanoate 0.56-hydrate |
| Formula | C28 H45.12 O4.56 |
| Calculated formula | C28 H45.116 O4.558 |
| SMILES | COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@@]1(C)CCC(=O)O1)C)C(=C)C.O |
| Title of publication | Absolute configuration of methyl isoeichlerialactone |
| Authors of publication | Fun, Hoong-Kun; Joycharat, Nantiya; Voravuthikunchai, Supayang Piyawan; Chantrapromma, Suchada |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1604 - o1605 |
| a | 7.2246 ± 0.0002 Å |
| b | 13.3872 ± 0.0004 Å |
| c | 26.1898 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2533 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181187 (current) | 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 2/22/66. |
2226671.cif 2226671.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. |
2226671.cif 2226671.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226671.cif 2226671.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. | 2226671.cif 2226671.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226671.cif 2226671.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2226671.cif 2226671.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. |
2226671.cif 2226671.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226671.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.