Crystallography Open Database

Information card for entry 7154441

Preview

Coordinates	7154441.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(4-Methoxyphenyl)-2-phenyl-1<i>H</i>-pyrrolo[2,3-<i>b</i>]pyridine
Formula	C20 H16 N2 O
Calculated formula	C20 H16 N2 O
SMILES	n1cccc2cc(n(c12)c1ccc(OC)cc1)c1ccccc1
Title of publication	Facile synthesis of 4- and 7-azaindoles from the corresponding imines by palladium-catalyzed cascade C-C and C-N coupling.
Authors of publication	Pham, Ngo Nghia; Dang, Thanh Tuan; Ngo, Ngoc Thang; Villinger, Alexander; Ehlers, Peter; Langer, Peter
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	21
Pages of publication	6047 - 6058
a	5.9896 ± 0.0001 Å
b	11.3423 ± 0.0002 Å
c	11.1347 ± 0.0002 Å
α	90°
β	96.311 ± 0.001°
γ	90°
Cell volume	751.86 ± 0.02 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
138845 (current)	2015-06-07	cif/ Updating files of 7154440, 7154441, 7154442 Original log message: Adding full bibliography for 7154440--7154442.cif.	7154441.cif
135984	2015-05-09	cif/ Adding structures of 7154440, 7154441, 7154442 via cif-deposit CGI script.	7154441.cif