Crystallography Open Database

Information card for entry 7127117

Preview

Coordinates	7127117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O3
Calculated formula	C17 H15 N O3
SMILES	O(N1C(=O)[C@](c2ccccc2)(c2c(C1=O)cccc2)C)C
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	8.5318 ± 0.0001 Å
b	9.341 ± 0.0001 Å
c	18.0021 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1434.69 ± 0.03 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	7127117.cif
255637	2020-08-26	cif/ Adding structures of 7127117, 7127118, 7127119, 7127120 via cif-deposit CGI script.	7127117.cif