Crystallography Open Database

Information card for entry 1567236

Preview

Coordinates	1567236.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4aR,6S,7S,8R,8aS)-7,8-diacetyloxy-6-methylhexahydro-4aH-[1,4]dithiino [2,3b]pyran.
Formula	C12 H18 O5 S2
Calculated formula	C12 H18 O5 S2
SMILES	S1[C@@H]2[C@@H](SCC1)O[C@H]([C@H](OC(=O)C)[C@H]2OC(=O)C)C
Title of publication	Adaptive coordination assemblies based on a flexible tetraazacyclododecane ligand for promoting carbon dioxide fixation
Authors of publication	Li, Shao-Chuan; Liu, Caiping; chen, qihui; Jiang, Feilong; Yuan, Daqiang; Sun, Qing-Fu; Hong, Maochun
Journal of publication	Chemical Science
Year of publication	2022
a	9.1347 ± 0.0003 Å
b	9.4741 ± 0.0003 Å
c	18.1026 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1566.65 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0479
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
276577 (current)	2022-07-06	cif/ Adding structures of 1567231, 1567232, 1567233, 1567234, 1567235, 1567236, 1567237, 1567238, 1567239, 1567240 via cif-deposit CGI script.	1567236.cif