Crystallography Open Database

Information card for entry 1574204

Preview

Coordinates	1574204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 Cl3 F3 O4 P S
Calculated formula	C29 H25 Cl3 F3 O4 P S
SMILES	[P+](C(OC(C)C)c1ccccc1)(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.[O-]S(=O)(=O)C(F)(F)F
Title of publication	Direct synthesis of ethers from alcohols & aldehydes enabled by an oxocarbenium ion interception strategy
Authors of publication	Curran, Dara T.; Szydło, Marcin; Müller-Bunz, Helge; Nikitin, Kirill; Byrne, Peter A.
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	16
Pages of publication	6991 - 7003
a	9.49648 ± 0.00007 Å
b	16.7085 ± 0.00012 Å
c	18.7984 ± 0.00013 Å
α	90°
β	95.9804 ± 0.0006°
γ	90°
Cell volume	2966.55 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0418
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300606 (current)	2025-07-06	cif/ Updating files of 1574203, 1574204 Original log message: Adding full bibliography for 1574203--1574204.cif.	1574204.cif
298564	2025-03-25	cif/ Adding structures of 1574203, 1574204 via cif-deposit CGI script.	1574204.cif