Crystallography Open Database

Information card for entry 4035856

Preview

Coordinates	4035856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 F3 N O3 S Si
Calculated formula	C9 H14 F3 N O3 S Si
SMILES	S(=O)(=O)([O-])C(F)(F)F.[Si]([n+]1ccccc1)(C)(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	8.71268 ± 0.00006 Å
b	16.9165 ± 0.00012 Å
c	9.2721 ± 0.00007 Å
α	90°
β	95.227 ± 0.0006°
γ	90°
Cell volume	1360.91 ± 0.017 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.046
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
227268 (current)	2019-11-11	cif/ Adding structures of 4035856 via cif-deposit CGI script.	4035856.cif