Crystallography Open Database

Information card for entry 1546960

Preview

Coordinates	1546960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 I N2 O2
Calculated formula	C19 H15 I N2 O2
SMILES	[I]([n]1ccc2c(cccc2)c1c1ccccc1)N1C(=O)CCC1=O
Title of publication	Asymmetric Hydrogenation of Isoquinolines and Pyridines Using Hydrogen Halide Generated in Situ as Activator.
Authors of publication	Chen, Mu-Wang; Ji, Yue; Wang, Jie; Chen, Qing-An; Shi, Lei; Zhou, Yong-Gui
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4988 - 4991
a	13.38 ± 0.0019 Å
b	8.1608 ± 0.0011 Å
c	15.983 ± 0.002 Å
α	90°
β	103.958 ± 0.003°
γ	90°
Cell volume	1693.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0364
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
201753 (current)	2017-10-05	cif/ Updating files of 1546960 Original log message: Adding full bibliography for 1546960.cif.	1546960.cif
200350	2017-09-08	cif/ Adding structures of 1546960 via cif-deposit CGI script.	1546960.cif