Crystallography Open Database

Information card for entry 8104908

Preview

Coordinates	8104908.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Crystal structure of 4-ethyl-3-phenylisoquinolin-1(2H)-one
Formula	C17 H15 N O
Calculated formula	C34 H30 N2 O2
Title of publication	Crystal structure of 4-ethyl-3-phenylisoquinolin-1(2H)-one, C17H15NO
Authors of publication	Lin, Hui-Mei; Peng, Jia-Yin; Zou, Ting-Guang; Xu, Wan-Yi; Tao, Yi-Wen; Lai, Bao-Long
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	155 - 156
a	19.197 ± 0.002 Å
b	8.0719 ± 0.0008 Å
c	16.6511 ± 0.0018 Å
α	90°
β	100.171 ± 0.01°
γ	90°
Cell volume	2539.6 ± 0.5 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
274062 (current)	2022-03-29	cif/ Adding structures of 8104908 via cif-deposit CGI script.	8104908.cif