Crystallography Open Database

Information card for entry 7158089

Preview

Coordinates	7158089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H7 I N2
Calculated formula	C11 H7 I N2
SMILES	Ic1c2n(c3ccccc3nc2)cc1
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	13.3693 ± 0.0005 Å
b	4.2733 ± 0.0002 Å
c	16.9207 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	966.7 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
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	0.0114
Residual factor for significantly intense reflections	0.0111
Weighted residual factors for significantly intense reflections	0.028
Weighted residual factors for all reflections included in the refinement	0.0281
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	7158089.cif
265449	2021-05-22	cif/ Adding structures of 7158088, 7158089 via cif-deposit CGI script.	7158089.cif