Crystallography Open Database

Information card for entry 1518428

Preview

Coordinates	1518428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 Cl N2 O2
Calculated formula	C15 H11 Cl N2 O2
SMILES	Clc1cc(c2c3c([nH]c2C)cccc3)ccc1N(=O)=O
Title of publication	KO(t)Bu-Mediated Aerobic Transition-Metal-Free Regioselective β-Arylation of Indoles: Synthesis of β-(2-/4-Nitroaryl)-indoles.
Authors of publication	Kumar, Shailesh; Rathore, Vandana; Verma, Ajay; Prasad, Ch Durga; Kumar, Amit; Yadav, Abhimanyu; Jana, Sadhan; Sattar, Moh; Meenakshi, ?; Kumar, Sangit
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	1
Pages of publication	82 - 85
a	19.16 ± 0.002 Å
b	11.3942 ± 0.0014 Å
c	15.345 ± 0.003 Å
α	90°
β	126.612 ± 0.002°
γ	90°
Cell volume	2689 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0743
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518428.cif
130825	2015-02-04	cif/ Updating files of 1518427, 1518428 Original log message: Adding full bibliography for 1518427--1518428.cif.	1518428.cif
128696	2014-12-13	cif/ Adding structures of 1518428 via cif-deposit CGI script.	1518428.cif