Crystallography Open Database

Information card for entry 4518406

Preview

Coordinates	4518406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O3
Calculated formula	C18 H15 N O3
SMILES	CCOC(=O)/C=C/c1c2c(cccc2)c(=O)n2c1cccc2
Title of publication	Construction of Protoberberine Alkaloid Core through Palladium Carbene Bridging C‒H Bond Functionalization and Pyridine Dearomatization
Authors of publication	Xin, Luoting; Wan, Wan; Yu, Yinghua; Wan, Qiuling; Ma, Liyao; Huang, Xueliang
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	1570 - 1577
a	6.7743 ± 0.0008 Å
b	23.418 ± 0.006 Å
c	8.802 ± 0.002 Å
α	90°
β	101.248 ± 0.015°
γ	90°
Cell volume	1369.5 ± 0.5 Å³
Cell temperature	110.82 ± 0.11 K
Ambient diffraction temperature	110.82 ± 0.11 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.3415 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4518406.html