Crystallography Open Database

Information card for entry 4516699

Preview

Coordinates	4516699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 Cl N O2
Calculated formula	C22 H21 Cl N2 O2
SMILES	Clc1ccc2[nH]cc([C@H]3N(C=Cc4c3cccc4)C(=O)OC(C)(C)C)c2c1
Title of publication	Enantioselective Dearomative Arylation of Isoquinolines
Authors of publication	Zhang, Ming; Sun, Wangsheng; Zhu, Gongming; Bao, Guangjun; Zhang, Bangzhi; Hong, Liang; Li, Min; Wang, Rui
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	8
Pages of publication	5290
a	9.5413 ± 0.0005 Å
b	12.5331 ± 0.0012 Å
c	16.6646 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1992.8 ± 0.3 Å³
Cell temperature	295.14 ± 0.1 K
Ambient diffraction temperature	295.14 ± 0.1 K
Number of distinct elements	5
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	0.1522
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1892
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
239467 (current)	2019-11-24	cif/ Adding structures of 4516699 via cif-deposit CGI script.	4516699.cif