Crystallography Open Database

Information card for entry 1554817

Preview

Coordinates	1554817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N O7 S
Calculated formula	C23 H21 N O7 S
SMILES	S(=O)(=O)(O[C@@H](CCOC(=O)c1ccc(cc1)c1ccccc1)C)c1ccc(N(=O)=O)cc1
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	10.6202 ± 0.0004 Å
b	6.377 ± 0.0002 Å
c	16.3385 ± 0.0006 Å
α	90°
β	98.252 ± 0.001°
γ	90°
Cell volume	1095.07 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1554817.cif