Crystallography Open Database

Information card for entry 7128097

Preview

Coordinates	7128097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 N O
Calculated formula	C25 H19 N O
Title of publication	Umpolung coupling of pyridine-2-carboxaldehydes and propargylic carbonates <i>via</i> N-heterocyclic carbene/palladium synergetic catalysis.
Authors of publication	Bi, Weiyang; Yang, Yunhui; Ye, Song; Wang, Congyang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	36
Pages of publication	4452 - 4455
a	21.9496 ± 0.0003 Å
b	21.9496 ± 0.0003 Å
c	7.9389 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3824.84 ± 0.12 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 K
Number of distinct elements	4
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
265889 (current)	2021-06-05	cif/ Updating files of 7128097 Original log message: Adding full bibliography for 7128097.cif.	7128097.cif
263394	2021-03-28	cif/ Adding structures of 7128097 via cif-deposit CGI script.	7128097.cif