Crystallography Open Database

Information card for entry 7127120

Preview

Coordinates	7127120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O3
Calculated formula	C17 H17 N O3
SMILES	O[C@@H]1N(OC)C(=O)c2c([C@]1(c1ccccc1)C)cccc2
Title of publication	Palladium(II)-catalyzed asymmetric C-H carbonylation to diverse isoquinoline derivatives bearing all-carbon quaternary stereocenters.
Authors of publication	Li, Yan; Cheng, Xiu-Fen; Fei, Fan; Wu, Tian-Rui; Bian, Kang-Jie; Zhou, Xin; Wang, Xi-Sheng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	78
Pages of publication	11605 - 11608
a	7.3742 ± 0.0001 Å
b	8.5904 ± 0.0001 Å
c	12.0878 ± 0.0001 Å
α	90°
β	101.002 ± 0.001°
γ	90°
Cell volume	751.656 ± 0.015 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.248
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
257226 (current)	2020-10-06	cif/ Updating files of 7127117, 7127118, 7127119, 7127120 Original log message: Adding full bibliography for 7127117--7127120.cif.	7127120.cif
255637	2020-08-26	cif/ Adding structures of 7127117, 7127118, 7127119, 7127120 via cif-deposit CGI script.	7127120.cif