Crystallography Open Database

Information card for entry 1554818

Preview

Coordinates	1554818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 F3 O3
Calculated formula	C18 H17 F3 O3
SMILES	FC(F)(F)O[C@H](CCOC(=O)c1ccc(c2ccccc2)cc1)C
Title of publication	[Ag(bpy)(PPhtBu2)(OCF3)]: a stable nucleophilic reagent for chemoselective and stereospecific trifluoromethoxylation of secondary alkyl nosylates
Authors of publication	Chen, Daoqian; Lu, Long; Shen, Qilong
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	11
Pages of publication	1801
a	6.4981 ± 0.0003 Å
b	15.2542 ± 0.0006 Å
c	17.146 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1699.57 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238138 (current)	2019-11-24	cif/ Adding structures of 1554816, 1554817, 1554818, 1554819, 1554820, 1554821 via cif-deposit CGI script.	1554818.cif