Crystallography Open Database

Information card for entry 7158110

Preview

Coordinates	7158110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 N2 O
Calculated formula	C22 H14 N2 O
SMILES	O=C(c1ccccc1)c1n2c(cc(c1c1ccccc1)C#N)ccc2
Title of publication	A regioselective [4 + 2] annulation approach to 5-acylindolizine-7-carbonitriles: generation of poly-substituted pyridines.
Authors of publication	Kim, Sunmi; Lee, Jeong Hwa; Yoon, Seok Hyun; Kim, Ikyon
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	26
Pages of publication	5806 - 5817
a	9.5943 ± 0.0007 Å
b	13.0289 ± 0.0008 Å
c	13.5767 ± 0.0009 Å
α	90°
β	98.466 ± 0.006°
γ	90°
Cell volume	1678.6 ± 0.2 Å³
Cell temperature	294.39 ± 0.1 K
Ambient diffraction temperature	294.39 ± 0.1 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	0.0783
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
268940 (current)	2021-09-06	cif/ Updating files of 7158110 Original log message: Adding full bibliography for 7158110.cif.	7158110.cif
265697	2021-06-03	cif/ Adding structures of 7158110 via cif-deposit CGI script.	7158110.cif