Crystallography Open Database

Information card for entry 4108395

Preview

Coordinates	4108395.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PI-111-74
Formula	C20 H25 N O4 S
Calculated formula	C20 H25 N O4 S
SMILES	S(=O)(=O)(N1C[C@H]2[C@H](C(=C)CC(=C[C@@H]2C)C(=O)OC)C1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2[C@@H](C(=C)CC(=C[C@H]2C)C(=O)OC)C1)c1ccc(cc1)C
Title of publication	Intermolecular Rhodium-Catalyzed [3+2+2] Carbocyclization of Alkenylidenecyclopropanes with Activated Alkynes: Regio- and Diastereoselective Construction of cis-Fused Bicycloheptadienes
Authors of publication	P. Andrew Evans; Phillip A. Inglesby
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12838 - 12839
a	19.797 ± 0.005 Å
b	10.686 ± 0.003 Å
c	17.708 ± 0.005 Å
α	90°
β	95.527 ± 0.005°
γ	90°
Cell volume	3728.7 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178829 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/83.	4108395.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108395.cif
56749	2012-05-15	cif/ Adding structures of 4108395 via cif-deposit CGI script.	4108395.cif