Crystallography Open Database

Information card for entry 1513119

Preview

Coordinates	1513119.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-(2,4-difluorophenyl)-1-methyl-2-phenyl-3-p-tolyl-1H-pyrrolo[2,3-b]pyridine
Formula	C27 H20 F2 N2
Calculated formula	C27 H20 F2 N2
SMILES	c1c(cc2c(c(n(C)c2n1)c1ccccc1)c1ccc(cc1)C)c1ccc(cc1F)F
Title of publication	Direct C-2 Arylation of 7-Azaindoles: Chemoselective Access to Multiarylated Derivatives
Authors of publication	Kannaboina, Prakash; Anilkumar, K.; Aravinda, S.; Vishwakarma, Ram A.; Das, Parthasarathi
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5718
a	10.1525 ± 0.0016 Å
b	11.2182 ± 0.0019 Å
c	18.201 ± 0.004 Å
α	90°
β	90.051 ± 0.009°
γ	90°
Cell volume	2073 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1069
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.2033
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1513119.cif
91708	2013-12-13	cif/ Adding structures of 1513119 via cif-deposit CGI script.	1513119.cif