Crystallography Open Database

Information card for entry 7157295

Preview

Coordinates	7157295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O2
Calculated formula	C19 H17 N O2
Title of publication	Fast construction of isoquinolin-1(2H)-ones by direct intramolecular C-H/N-H functionalization under metal-free conditions.
Authors of publication	Wen, Li-Rong; Ren, Guang-Yi; Geng, Rui-Sen; Zhang, Lin-Bao; Li, Ming
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	2
Pages of publication	225 - 229
a	9.0717 ± 0.0001 Å
b	15.9713 ± 0.0002 Å
c	9.9969 ± 0.0001 Å
α	90°
β	99.008 ± 0.001°
γ	90°
Cell volume	1430.56 ± 0.03 Å³
Cell temperature	170.01 ± 0.1 K
Ambient diffraction temperature	170.01 ± 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	0.0495
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247820 (current)	2020-02-04	cif/ Updating files of 7157295 Original log message: Adding full bibliography for 7157295.cif.	7157295.cif
246400	2020-01-01	cif/ Adding structures of 7157295 via cif-deposit CGI script.	7157295.cif