Crystallography Open Database

Information card for entry 7247518

Preview

Coordinates	7247518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N3 O
Calculated formula	C16 H13 N3 O
SMILES	O=C1c2c(nc3n(nc(c3c2)C)c2ccccc2)CC1
Title of publication	Comprehensive analysis of crystal structure, spectroscopic properties, quantum chemical insights, and molecular docking studies of two pyrazolopyridine compounds: potential anticancer agents
Authors of publication	Polo-Cuadrado, Efraín; López-Cuellar, Lorena; Acosta-Quiroga, Karen; Rojas-Peña, Cristian; Brito, Iván; Cisterna, Jonathan; Trilleras, Jorge; Alderete, Joel B.; Duarte, Yorley; Gutiérrez, Margarita
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	43
Pages of publication	30118 - 30128
a	8.7898 ± 0.0016 Å
b	5.2594 ± 0.0009 Å
c	27.871 ± 0.005 Å
α	90°
β	95.483 ± 0.005°
γ	90°
Cell volume	1282.6 ± 0.4 Å³
Cell temperature	296.19 K
Ambient diffraction temperature	296.19 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
287000 (current)	2023-10-17	cif/ Adding structures of 7247518, 7247519 via cif-deposit CGI script.	7247518.cif