Crystallography Open Database

Information card for entry 7157283

Preview

Coordinates	7157283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 F12 N2 O8 S2
Calculated formula	C36 H42 F11.9997 N2 O8 S2
Title of publication	Photo-induced thiol-ene reactions for late-stage functionalization of unsaturated polyether macrocycles: regio and diastereoselective access to macrocyclic dithiol derivatives.
Authors of publication	Brun, Elodie; Zhang, Ke-Feng; Guénée, Laure; Lacour, Jérôme
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	2
Pages of publication	250 - 254
a	8.68201 ± 0.00013 Å
b	18.7358 ± 0.0003 Å
c	25.4056 ± 0.0004 Å
α	90°
β	97.5197 ± 0.0014°
γ	90°
Cell volume	4097.05 ± 0.11 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180.15 K
Number of distinct elements	6
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	0.086
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.2015
Weighted residual factors for all reflections included in the refinement	0.2133
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
247815 (current)	2020-02-04	cif/ Updating files of 7157282, 7157283, 7157284, 7157285 Original log message: Adding full bibliography for 7157282--7157285.cif.	7157283.cif
246397	2020-01-01	cif/ Adding structures of 7157282, 7157283, 7157284, 7157285 via cif-deposit CGI script.	7157283.cif