Crystallography Open Database

Information card for entry 7064083

Preview

Coordinates	7064083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Cl N3 O
Calculated formula	C20 H12 Cl N3 O
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	4.5417 ± 0.0018 Å
b	15.119 ± 0.003 Å
c	24.849 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1706.3 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1026
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.2085
Weighted residual factors for all reflections included in the refinement	0.2457
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	7064083.cif