Crystallography Open Database

Information card for entry 7132740

Preview

Coordinates	7132740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O
Calculated formula	C19 H20 N2 O
SMILES	O=C(Nc1c(C#Cc2ccccc2)cccc1)NC(C)(C)C
Title of publication	Palladium-catalyzed ligand-regulated divergent synthesis of pyrrole[2,3-<i>b</i>]indoles and ureas from 2-ethynylanilines and isocyanides.
Authors of publication	Zhang, Min; Zheng, Yongpeng; Jin, Yangbin; Jiang, Huanfeng; Wu, Wanqing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	21
Pages of publication	2950 - 2953
a	8.637 ± 0.003 Å
b	13.293 ± 0.004 Å
c	29.631 ± 0.008 Å
α	90°
β	96.679 ± 0.009°
γ	90°
Cell volume	3378.9 ± 1.8 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1894
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.184
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
290829 (current)	2024-04-05	cif/ Updating files of 7132740, 7132741 Original log message: Adding full bibliography for 7132740--7132741.cif.	7132740.cif
289884	2024-02-21	cif/ Adding structures of 7132740, 7132741 via cif-deposit CGI script.	7132740.cif