Crystallography Open Database

Information card for entry 7128950

Preview

Coordinates	7128950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 N O
Calculated formula	C16 H11 N O
SMILES	O=C(c1nc2ccccc2cc1)c1ccccc1
Title of publication	A palladium-catalyzed ring-expansion reaction of cyclobutanols with 2-haloanilines leading to benzazepines and quinolines.
Authors of publication	Shen, Xiao-Qin; Yan, Xiao-Wei; Zhang, Xing-Guo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	79
Pages of publication	10234 - 10237
a	3.9127 ± 0.0001 Å
b	28.5829 ± 0.0008 Å
c	10.3664 ± 0.0003 Å
α	90°
β	92.863 ± 0.001°
γ	90°
Cell volume	1157.89 ± 0.06 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
270368 (current)	2021-11-06	cif/ Updating files of 7128950 Original log message: Adding full bibliography for 7128950.cif.	7128950.cif
269063	2021-09-10	cif/ Adding structures of 7128950 via cif-deposit CGI script.	7128950.cif