Crystallography Open Database

Information card for entry 7159698

Preview

Coordinates	7159698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N O2
Calculated formula	C14 H11 N O2
SMILES	O1c2c(nccc2CC)c2c(C1=O)cccc2
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	6.6228 ± 0.0005 Å
b	8.4131 ± 0.0006 Å
c	18.9386 ± 0.0013 Å
α	90°
β	93.381 ± 0.006°
γ	90°
Cell volume	1053.39 ± 0.13 Å³
Cell temperature	136.2 ± 0.3 K
Ambient diffraction temperature	136.2 ± 0.3 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1231
Residual factor for significantly intense reflections	0.1122
Weighted residual factors for significantly intense reflections	0.219
Weighted residual factors for all reflections included in the refinement	0.2236
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	7159698.cif
287852	2023-11-29	cif/ Adding structures of 7159697, 7159698 via cif-deposit CGI script.	7159698.cif