Crystallography Open Database

Information card for entry 1529193

Preview

Coordinates	1529193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 Br N O2
Calculated formula	C23 H20 Br N O2
SMILES	Brc1ccc(n2c(c(c3c2C=CCC3)C(=O)OCC)c2ccccc2)cc1
Title of publication	Three-Component Cascade Reactions with 2,3-Diketoesters: A Novel Metal-Free Synthesis of 5-Vinyl-pyrrole and 4-Hydroxy-indole Derivatives.
Authors of publication	Sha, Qiang; Arman, Hadi; Doyle, Michael P.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3876 - 3879
a	9.823 ± 0.002 Å
b	10.177 ± 0.002 Å
c	11.186 ± 0.002 Å
α	92.48 ± 0.03°
β	113.89 ± 0.03°
γ	100.8 ± 0.03°
Cell volume	995.5 ± 0.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
154768 (current)	2015-09-06	cif/ Updating files of 1529193 Original log message: Adding full bibliography for 1529193.cif.	1529193.cif
152264	2015-07-18	cif/ Adding structures of 1529193 via cif-deposit CGI script.	1529193.cif