Crystallography Open Database

Information card for entry 2008416

2008415 << 2008416 >> 2008417

Preview

Coordinates	2008416.cif
Original IUCr paper	HTML

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 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 F_obs	No

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