Crystallography Open Database

Information card for entry 4035857

Preview

Coordinates	4035857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 F3 N O3 S
Calculated formula	C9 H12 F3 N O3 S
SMILES	S(=O)(=O)([O-])C(F)(F)F.[nH+]1c(cc(cc1C)C)C
Title of publication	Highly Discriminative and Chemoselective Deprotection/Transformations of Acetals with the Combination of Trialkylsilyl Triflate/2,4,6-Collidine.
Authors of publication	Ohta, Reiya; Matsumoto, Nao; Ueyama, Yoshifumi; Kuboki, Yuichi; Aoyama, Hiroshi; Murai, Kenichi; Arisawa, Mitsuhiro; Maegawa, Tomohiro; Fujioka, Hiromichi
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6432 - 6443
a	17.105 ± 0.0013 Å
b	8.9423 ± 0.0006 Å
c	16.1115 ± 0.0015 Å
α	90°
β	95.622 ± 0.007°
γ	90°
Cell volume	2452.5 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1708
Residual factor for significantly intense reflections	0.1461
Weighted residual factors for significantly intense reflections	0.329
Weighted residual factors for all reflections included in the refinement	0.35
Goodness-of-fit parameter for all reflections included in the refinement	1.407
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
227269 (current)	2019-11-11	cif/ Adding structures of 4035857 via cif-deposit CGI script.	4035857.cif