Crystallography Open Database

Information card for entry 7246556

Preview

Coordinates	7246556.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	isoq
Formula	C21 H17 N O4
Calculated formula	C21 H17 N O4
SMILES	O=C1N([C@H]([C@@H](c2c1cccc2)C(=O)O)c1ccccc1)Cc1occc1.O=C1N([C@@H]([C@H](c2c1cccc2)C(=O)O)c1ccccc1)Cc1occc1
Title of publication	Synthesis of 3,4-dihydroisoquinolin-1(2H)-one derivatives and their antioomycete activity against the phytopathogen Pythium recalcitrans
Authors of publication	Wang, Delong; Li, Min; Li, Jing; Fang, Yali; Zhang, Zhijia
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	16
Pages of publication	10523 - 10541
a	8.6155 ± 0.0001 Å
b	13.2164 ± 0.0001 Å
c	15.0988 ± 0.0001 Å
α	90°
β	99.698 ± 0.001°
γ	90°
Cell volume	1694.67 ± 0.03 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 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	0.0388
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
282233 (current)	2023-04-04	cif/ Adding structures of 7246556 via cif-deposit CGI script.	7246556.cif