Crystallography Open Database

Information card for entry 4108394

Preview

Coordinates	4108394.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PIIV15
Chemical name	dimethyl 6-acetyl-3a-methyl-8-methylideneoctahydroazulene- 2,2(1H)-dicarboxylate
Formula	C18 H24 O5
Calculated formula	C18 H24 O5
SMILES	O(C(=O)C1(C(=O)OC)C[C@H]2[C@@](CC=C(C(=O)C)CC2=C)(C)C1)C.O(C(=O)C1(C(=O)OC)C[C@@H]2[C@](CC=C(C(=O)C)CC2=C)(C)C1)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	13.651 ± 0.003 Å
b	11.617 ± 0.002 Å
c	11.148 ± 0.002 Å
α	90°
β	103.73 ± 0.03°
γ	90°
Cell volume	1717.4 ± 0.6 Å³
Cell temperature	211 ± 2 K
Ambient diffraction temperature	211 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	0.832
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.	4108394.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108394.cif
56748	2012-05-15	cif/ Adding structures of 4108394 via cif-deposit CGI script.	4108394.cif