Crystallography Open Database

Information card for entry 7064084

Preview

Coordinates	7064084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Cl N2 O3
Calculated formula	C22 H17 Cl N2 O3
Title of publication	Cs2CO3-mediated synthesis of 2-alkoxy-3-cyanopyridines: integrated crystallographic, photophysical, and DFT analyses
Authors of publication	Salamanca-Perdigón, Kevin; Lozano, Johan D.; Hurtado-Rodríguez, Diana; Becerra, Diana; Rojas, Hugo; Macías, Mario A.; Castillo, Juan-Carlos
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	42
Pages of publication	18369 - 18383
a	8.7831 ± 0.0007 Å
b	17.0587 ± 0.0012 Å
c	25.4352 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3810.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
303050 (current)	2025-10-28	cif/ Adding structures of 7064083, 7064084, 7064085 via cif-deposit CGI script.	7064084.cif