Crystallography Open Database

Information card for entry 4116135

Preview

Coordinates	4116135.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2R,4aS,12aR)-8-Allyloxy-2-(dimethyl-phenyl-silanyl)-4a-methyl-2,3,5,6,12,12a- hexahydro-1H,4aH-chrysene-4,11-dione
Formula	C30 H34 O3 Si
Calculated formula	C30 H34 O3 Si
SMILES	[Si]([C@H]1C[C@H]2[C@](C(=O)C1)(C)C1=C(c3ccc(OCC=C)cc3CC1)C(=O)C2)(C)(C)c1ccccc1.[Si]([C@@H]1C[C@@H]2[C@@](C(=O)C1)(C)C1=C(c3ccc(OCC=C)cc3CC1)C(=O)C2)(C)(C)c1ccccc1
Title of publication	Enantioselective Total Synthesis of Nicandrenones
Authors of publication	Brian M. Stoltz; Taichi Kano; E. J. Corey
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	9044 - 9045
a	18.7297 ± 0.0006 Å
b	37.2711 ± 0.0001 Å
c	7.3366 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5121.5 ± 0.3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1119
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1779
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178932 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/61.	4116135.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116135.cif
70714	2013-01-04	cif/ Adding structures of 4116135 via cif-deposit CGI script.	4116135.cif