Crystallography Open Database

Information card for entry 7157761

Preview

Coordinates	7157761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H18 N2
Calculated formula	C27 H18 N2
SMILES	n12nc3c(c2c2c(c(c1c1ccccc1)c1ccccc1)cccc2)cccc3
Title of publication	Rhodium-catalyzed oxidative annulation of 1H-indazoles with alkynes for the synthesis of indazolo[3,2-a]isoquinolines via C-H bond functionalization.
Authors of publication	Huang, Jian; Fu, Yang; Deng, Zhihong; Chen, Wei; Song, Zhibin; Peng, Yiyuan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	48
Pages of publication	9863 - 9872
a	11.8524 ± 0.0008 Å
b	12.1284 ± 0.0008 Å
c	14.3084 ± 0.001 Å
α	90°
β	107.05 ± 0.007°
γ	90°
Cell volume	1966.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0677
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
260820 (current)	2021-01-07	cif/ Updating files of 7157761 Original log message: Adding full bibliography for 7157761.cif.	7157761.cif
259447	2020-12-02	cif/ Adding structures of 7157761 via cif-deposit CGI script.	7157761.cif