Crystallography Open Database

Information card for entry 1529503

Preview

Coordinates	1529503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 Cl3 F3 N2 O2 S
Calculated formula	C25 H22 Cl3 F3 N2 O2 S
SMILES	ClC(Cl)Cl.S(=O)(=O)(N1N=C(c2ccccc2)CC1(c1ccccc1)CC(F)(F)F)c1ccc(cc1)C
Title of publication	Photocatalytic Radical Trifluoromethylation/Cyclization Cascade: Synthesis of CF3-Containing Pyrazolines and Isoxazolines.
Authors of publication	Wei, Qiang; Chen, Jia-Rong; Hu, Xiao-Qiang; Yang, Xiao-Chen; Lu, Bin; Xiao, Wen-Jing
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4464 - 4467
a	8.374 ± 0.003 Å
b	10.228 ± 0.004 Å
c	16.064 ± 0.007 Å
α	99.954 ± 0.007°
β	98.372 ± 0.007°
γ	101.416 ± 0.007°
Cell volume	1305.1 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1519
Weighted residual factors for all reflections included in the refinement	0.1806
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529503.cif
160563	2015-10-06	cif/ Updating files of 1529503 Original log message: Adding full bibliography for 1529503.cif.	1529503.cif
153902	2015-09-03	cif/ Adding structures of 1529503 via cif-deposit CGI script.	1529503.cif