Information card for entry 2008416

Structure parameters

• 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
• 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 ų
• 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