Crystallography Open Database

Information card for entry 7158099

Preview

Coordinates	7158099.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ethyl 6-bromo-4,7-dimethyl-2-phenyl-1H-indole-3-carboxylate
Formula	C19 H18 Br N O2
Calculated formula	C19 H18 Br N O2
Title of publication	Base-promoted, CBr<sub>4</sub>-mediated tandem bromination/intramolecular Friedel-Crafts alkylation of N-aryl enamines: a facile access to 1H- and 3H-indoles.
Authors of publication	Zhao, Lan; Qiu, Changfu; Zhao, Lixin; Yin, Guangwei; Li, Fangyi; Wang, Chunhua; Li, Zheng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	24
Pages of publication	5377 - 5382
a	12.1783 ± 0.0002 Å
b	7.56305 ± 0.00018 Å
c	17.6627 ± 0.0003 Å
α	90°
β	90.5451 ± 0.0016°
γ	90°
Cell volume	1626.75 ± 0.05 Å³
Cell temperature	159.99 ± 0.1 K
Ambient diffraction temperature	159.99 ± 0.1 K
Number of distinct elements	5
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	0.0847
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1987
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267228 (current)	2021-07-05	cif/ Updating files of 7158099 Original log message: Adding full bibliography for 7158099.cif.	7158099.cif
265532	2021-05-27	cif/ Adding structures of 7158099 via cif-deposit CGI script.	7158099.cif