Crystallography Open Database

Information card for entry 1556040

Preview

Coordinates	1556040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 O4 S
Calculated formula	C22 H26 O4 S
SMILES	S(=O)(=O)(OCC1C=C=CCCCc2oc(cc2)CCC1)c1ccc(cc1)C
Title of publication	Access to a Guanacastepene and Cortistatin-Related Skeleton via Ethynyl Lactone Ireland-Claisen Rearrangement and Transannular (4 + 3)-Cycloaddition of an Azatrimethylenemethane Diyl.
Authors of publication	Zhurakovskyi, Oleksandr; Ellis, Sam R.; Thompson, Amber L.; Robertson, Jeremy
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	8
Pages of publication	2174 - 2177
a	5.5413 ± 0.0001 Å
b	15.8031 ± 0.0003 Å
c	45.3572 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3971.92 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for all reflections	0.1036
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	0.9967
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239361 (current)	2019-11-24	cif/ Adding structures of 1556040 via cif-deposit CGI script.	1556040.cif