Crystallography Open Database

Information card for entry 4036491

Preview

Coordinates	4036491.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-Methyl-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine_(6b
Chemical name	6B
Formula	C14 H9 F3 N2
Calculated formula	C14 H9 F3 N2
Title of publication	Effect of Bronsted Acids and Bases, and Lewis Acid (Sn(2+)) on the Regiochemistry of the Reaction of Amines with Trifluoromethyl-β-diketones: Reaction of 3-Aminopyrrole to Selectively Produce Regioisomeric 1H-Pyrrolo[3,2-b]pyridines.
Authors of publication	De Rosa, Michael; Arnold, David; Hartline, Douglas; Truong, Linda; Verner, Roman; Wang, Tianwei; Westin, Christian
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12288 - 12299
a	20.57 ± 0.007 Å
b	15.208 ± 0.005 Å
c	16.16 ± 0.005 Å
α	90°
β	91.127 ± 0.009°
γ	90°
Cell volume	5054 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.2221
Residual factor for significantly intense reflections	0.101
Weighted residual factors for significantly intense reflections	0.2003
Weighted residual factors for all reflections included in the refinement	0.252
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
234766 (current)	2019-11-23	cif/ Adding structures of 4036491, 4036492 via cif-deposit CGI script.	4036491.cif