Crystallography Open Database

Information card for entry 7157707

Preview

Coordinates	7157707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H9 Cl N2 O
Calculated formula	C16 H9 Cl N2 O
Title of publication	TfOH-promoted synthesis of 4,5-dihydrooxazolo[5,4-<i>c</i>]isoquinolines <i>via</i> formal [3 + 2] cycloaddition of 4-diazoisoquinolin-3-one and benzonitriles.
Authors of publication	Chen, Junrong; Li, Zhenmin; Suleman, Muhammad; Wang, Zaibin; Lu, Ping; Wang, Yanguang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	38
Pages of publication	7671 - 7676
a	22.757 ± 0.01 Å
b	4.748 ± 0.002 Å
c	23.677 ± 0.01 Å
α	90°
β	104.854 ± 0.016°
γ	90°
Cell volume	2472.8 ± 1.8 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
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	0.0573
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
258979 (current)	2020-11-06	cif/ Updating files of 7157707 Original log message: Adding full bibliography for 7157707.cif.	7157707.cif
256520	2020-09-18	cif/ Adding structures of 7157707 via cif-deposit CGI script.	7157707.cif