Crystallography Open Database

Information card for entry 7159822

Preview

Coordinates	7159822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 N2 O
Calculated formula	C20 H14 N2 O
SMILES	O=C(c1[nH]c2ncc(cc2c1)c1ccccc1)c1ccccc1
Title of publication	Efficient and metal-free synthesis of 2-aroyl 7-azaindoles <i>via</i> thermally induced denitrogenative intramolecular annulation of 1,2,3,4-tetrazolopyridines.
Authors of publication	Chamakiya, Chirag A.; Chothani, Savankumar R.; Joshi, Rupal J.; Bhalodia, Jasmin; Ambasana, Mrunal A.; Bapodra, Atul H.; Kapuriya, Naval
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	11
Pages of publication	2192 - 2196
a	4.045 ± 0.003 Å
b	12.408 ± 0.011 Å
c	15.626 ± 0.014 Å
α	80.01 ± 0.02°
β	88.13 ± 0.02°
γ	87.1 ± 0.02°
Cell volume	771.2 ± 1.1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
291056 (current)	2024-04-05	cif/ Updating files of 7159822 Original log message: Adding full bibliography for 7159822.cif.	7159822.cif
289977	2024-02-28	cif/ Adding structures of 7159822 via cif-deposit CGI script.	7159822.cif