Crystallography Open Database

Information card for entry 7158088

Preview

Coordinates	7158088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 N2
Calculated formula	C20 H14 N2
SMILES	c1c2c(ccc1)n1ccc(c1cn2)C#Cc1ccc(cc1)C
Title of publication	Highly selective C3-H iodination of pyrrolo[1,2-<i>a</i>]quinoxalines.
Authors of publication	Liu, Yali; Wei, Yu; Yang, Zhen; Li, Yang; Liu, Yan; Liu, Ping
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	23
Pages of publication	5191 - 5196
a	7.6464 ± 0.0002 Å
b	30.7588 ± 0.0009 Å
c	5.878 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1382.47 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
267244 (current)	2021-07-05	cif/ Updating files of 7158088, 7158089 Original log message: Adding full bibliography for 7158088--7158089.cif.	7158088.cif
265449	2021-05-22	cif/ Adding structures of 7158088, 7158089 via cif-deposit CGI script.	7158088.cif