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Information card for entry 2008416
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Coordinates | 2008416.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | L-menthyl (-)-3-methoxy-13-methyl-14-ethyl-11,12,13(S)14(R)- tetrahydrophenanthrene 13-carboxylate IUPAC: L-menthyl (-)-(1R,2S)-1-ethyl-7-methoxy-2-methyl- 1,2,3,4-tetrahydrophenanthrene-2-carboxylate |
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Formula | C29 H40 O3 |
Calculated formula | C29 H40 O3 |
SMILES | O(c1ccc2c(c1)ccc1c2CC[C@@]([C@@H]1CC)(C(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)C)C |
Title of publication | <small>L</small>-Menthyl ester of highly estrogenic (‒)-(<i>Z</i>)-bisdehydrodoisynolic acid 3-methyl ether |
Authors of publication | Robinson, Paul D.; Hou, Yuqing; Meyers, Cal Y.; Adler, Stuart; Banz, William J.; Winters, Todd A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1999 |
Journal volume | 55 |
Journal issue | 4 |
Pages of publication | IUC9900020 |
a | 10.9185 ± 0.0011 Å |
b | 28.281 ± 0.004 Å |
c | 8.638 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2667.3 ± 0.5 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 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 | 0.186 |
Residual factor for significantly intense reflections | 0.034 |
Weighted residual factors for all reflections included in the refinement | 0.121 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2008416.html
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Users of the data should acknowledge the original authors of the
structural data.