Crystallography Open Database

Information card for entry 7112626

Preview

Coordinates	7112626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 N O3
Calculated formula	C25 H27 N O3
Title of publication	Catalytic intermolecular beta-C-H alkenylation of alpha-enamino-ketones with simple alkynes
Authors of publication	Zhiqian Wang; Brandon J. Reinus; Guangbin Dong
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5230
a	7.5842 ± 0.0005 Å
b	14.8337 ± 0.0012 Å
c	19.319 ± 0.0014 Å
α	90°
β	93.285 ± 0.003°
γ	90°
Cell volume	2169.9 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	7112626.cif
180240	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 7/11/26.	7112626.cif
111518	2014-04-24	cif/ Adding structures of 7112625, 7112626, 7112627 via cif-deposit CGI script.	7112626.cif