Crystallography Open Database

Information card for entry 7242055

7242054 << 7242055 >> 7242056

Preview

Coordinates	7242055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 N2 O2
Calculated formula	C24 H20 N2 O2
SMILES	O=c1[nH]c2c(c(O)c1C1N(CCc3c1cccc3)c1ccccc1)cccc2
Title of publication	An oxidant- and catalyst-free electrooxidative cross-coupling approach to 3-tetrahydroisoquinoline substituted coumarins
Authors of publication	Kong, Yanyan; Kim, Jung Keun; Li, Yabo; Zhang, Jianye; Huang, Mengmeng; Wu, Yangjie
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	3
Pages of publication	1274 - 1279
a	8.6666 ± 0.0005 Å
b	23.4805 ± 0.0011 Å
c	9.5853 ± 0.0004 Å
α	90°
β	102.461 ± 0.006°
γ	90°
Cell volume	1904.62 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.069
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
262666 (current)	2021-03-05	cif/ Updating files of 7242054, 7242055 Original log message: Adding full bibliography for 7242054--7242055.cif.	7242055.cif
260874	2021-01-09	cif/ Adding structures of 7242054, 7242055 via cif-deposit CGI script.	7242055.cif