Crystallography Open Database

Information card for entry 1569185

Preview

Coordinates	1569185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 O2 S
Calculated formula	C18 H16 O2 S
Title of publication	Cobalt-catalyzed enantioselective desymmetrizing reductive cyclization of alkynyl cyclodiketones.
Authors of publication	Liang, Ren-Xiao; Tang, Heng-Wei; Liu, Jia-Liang; Xu, Jian-Feng; Chen, Ling-Jia; Jia, Yi-Xia
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	23
Pages of publication	6393 - 6398
a	7.349 ± 0.002 Å
b	11.275 ± 0.003 Å
c	17.533 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1452.8 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
284909 (current)	2023-07-05	cif/ Updating files of 1569185 Original log message: Adding full bibliography for 1569185.cif.	1569185.cif
283789	2023-05-16	cif/ Adding structures of 1569185 via cif-deposit CGI script.	1569185.cif