Crystallography Open Database

Information card for entry 7159697

Preview

Coordinates	7159697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O4
Calculated formula	C18 H15 N O4
SMILES	O=C1N2C(=C(OC(O)C2)c2ccc(OC)cc2)c2c1cccc2
Title of publication	Synthesis of fungicidal morpholines and isochromenopyridinones <i>via</i> acid-catalyzed intramolecular reactions of isoindolinones.
Authors of publication	Liu, Xiaoyu; Sun, Yaru; Hong, Shuang; Ji, Xia; Gao, Wei; Yuan, Haolin; Zhang, Yue; Lei, Bin; Tang, Liangfu; Fan, Zhijin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	22
Journal issue	1
Pages of publication	120 - 125
a	4.6598 ± 0.0003 Å
b	12.6674 ± 0.0015 Å
c	13.5783 ± 0.0016 Å
α	115.794 ± 0.011°
β	93.082 ± 0.007°
γ	94.546 ± 0.007°
Cell volume	715.88 ± 0.15 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1115
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.218
Weighted residual factors for all reflections included in the refinement	0.2424
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
289609 (current)	2024-02-04	cif/ Updating files of 7159697, 7159698 Original log message: Adding full bibliography for 7159697--7159698.cif.	7159697.cif
287852	2023-11-29	cif/ Adding structures of 7159697, 7159698 via cif-deposit CGI script.	7159697.cif