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Information card for entry 2226671
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Coordinates | 2226671.cif |
---|---|
Structure factors | 2226671.hkl |
Original IUCr paper | HTML |
Common name | Methyl isoeichlerialactone 0.56-hydrate |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2226671.html
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