Crystallography Open Database

Information card for entry 1554816

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Structure parameters

Formula	C17 H16 Br F3 O2
Calculated formula	C17 H16 Br F3 O2
SMILES	Brc1ccc(c2ccc(OCC[C@@H](OC(F)(F)F)C)cc2)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	6.2353 ± 0.0004 Å
b	7.7873 ± 0.0004 Å
c	17.3098 ± 0.001 Å
α	90°
β	90.759 ± 0.003°
γ	90°
Cell volume	840.42 ± 0.08 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 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	0.0375
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554816.cif
238138	2019-11-24	cif/ Adding structures of 1554816, 1554817, 1554818, 1554819, 1554820, 1554821 via cif-deposit CGI script.	1554816.cif