Crystallography Open Database

Information card for entry 4036249

Preview

Coordinates	4036249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 O4 S
Calculated formula	C16 H20 O4 S
SMILES	C1[C@@]2(C(=O)O[C@@H]3CCCC[C@H]3OC(=O)C(=CCC2)S1)C=C.C1[C@]2(C(=O)O[C@H]3CCCC[C@@H]3OC(=O)C(=CCC2)S1)C=C
Title of publication	Toward the Synthesis of Nuphar Sesquiterpene Thioalkaloids: Stereodivergent Rhodium-Catalyzed Synthesis of the Thiolane Subunit.
Authors of publication	Lu, Ping; Herrmann, Aaron T.; Zakarian, Armen
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	15
Pages of publication	7581 - 7589
a	6.7849 ± 0.0004 Å
b	8.4596 ± 0.0005 Å
c	13.1987 ± 0.0008 Å
α	104.958 ± 0.002°
β	99.8443 ± 0.0019°
γ	92.014 ± 0.002°
Cell volume	718.62 ± 0.07 Å³
Cell temperature	104 ± 2 K
Ambient diffraction temperature	104 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	0.926
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
234449 (current)	2019-11-23	cif/ Adding structures of 4036249 via cif-deposit CGI script.	4036249.cif