Crystallography Open Database

Information card for entry 1544033

Preview

Coordinates	1544033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Cl N3 O2
Calculated formula	C27 H22 Cl N3 O2
SMILES	Clc1ccc(N/C(c2ccccc2c2ncccn2)=C(/c2ccccc2)C(=O)OCC)cc1
Title of publication	Construction of Pyrrolo[1,2-a]indoles via Cobalt(III)-Catalyzed Enaminylation of 1-(Pyrimidin-2-yl)-1H-indoles with Ketenimines and Subsequent Base-Promoted Cyclization.
Authors of publication	Zhou, Xiaorong; Fan, Zili; Zhang, Zhiyin; Lu, Ping; Wang, Yanguang
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	18
Pages of publication	4706 - 4709
a	22.5227 ± 0.0019 Å
b	13.0043 ± 0.0008 Å
c	16.6637 ± 0.0011 Å
α	90°
β	105.449 ± 0.008°
γ	90°
Cell volume	4704.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
187947 (current)	2016-11-06	cif/ Updating files of 1544033, 1544034 Original log message: Adding full bibliography for 1544033--1544034.cif.	1544033.cif
186221	2016-09-07	cif/ Adding structures of 1544033 via cif-deposit CGI script.	1544033.cif