Crystallography Open Database

Information card for entry 1567967

Preview

Coordinates	1567967.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SY 635
Formula	C25 H35.086 F0.914 O5
Calculated formula	C25 H35.087 F0.913 O5
Title of publication	Benzoates as photosensitization catalysts and auxiliaries in efficient, practical, light-powered direct C(sp3)–H fluorinations
Authors of publication	Yakubov, Shahboz; Stockerl, Willibald J.; Tian, Xianhai; Shahin, Ahmed; Mandigma, Mark John P.; Gschwind, Ruth M.; Barham, Joshua P.
Journal of publication	Chemical Science
Year of publication	2022
a	10.4636 ± 0.0004 Å
b	6.90652 ± 0.00018 Å
c	16.1323 ± 0.0006 Å
α	90°
β	108.458 ± 0.004°
γ	90°
Cell volume	1105.86 ± 0.07 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.0399
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
279236 (current)	2022-11-12	cif/ Adding structures of 1567966, 1567967 via cif-deposit CGI script.	1567967.cif