Crystallography Open Database

Information card for entry 7157673

Preview

Coordinates	7157673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 N2 O S
Calculated formula	C20 H16 N2 O S
Title of publication	Highly diastereoselective synthesis of 3-methylenetetrahydropyrans by palladium-catalyzed oxa-[4 + 2] cycloaddition of 2-alkenylbenzothiazoles.
Authors of publication	Song, Xiaoxiao; Xu, Lei; Ni, Qijian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	34
Pages of publication	6617 - 6621
a	11.05 ± 0.0004 Å
b	14.7669 ± 0.0006 Å
c	11.3282 ± 0.0004 Å
α	90°
β	109.477 ± 0.002°
γ	90°
Cell volume	1742.69 ± 0.12 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
256180 (current)	2020-09-06	cif/ Updating files of 7157673 Original log message: Adding full bibliography for 7157673.cif.	7157673.cif
255441	2020-08-19	cif/ Adding structures of 7157673 via cif-deposit CGI script.	7157673.cif