Crystallography Open Database

Information card for entry 7116561

Preview

Structure parameters

Formula	C26 H31 N O5
Calculated formula	C26 H31 N O5
Title of publication	Visible-light-induced photocatalytic oxytrifluoromethylation of N-allylamides for the synthesis of CF3-containing oxazolines and benzoxazines
Authors of publication	Qiao-Hui Deng; Jia-Rong Chen; Qiang Wei; Quan-Qing Zhao; Liang-Qiu Lu; Wen-Jing Xiao
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	3537
a	29.508 ± 0.005 Å
b	8.3721 ± 0.0014 Å
c	19.678 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4861.3 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1159
Residual factor for significantly intense reflections	0.0889
Weighted residual factors for significantly intense reflections	0.2568
Weighted residual factors for all reflections included in the refinement	0.2908
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116561.cif
180279	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/65.	7116561.cif
131837	2015-02-13	cif/ Adding structures of 7116561 via cif-deposit CGI script.	7116561.cif