Crystallography Open Database

Information card for entry 7241426

Preview

Coordinates	7241426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N3 O4
Calculated formula	C13 H13 N3 O4
SMILES	Oc1c(ccc(O)c1)/C=N/NC(=O)c1ccncc1.O
Title of publication	Effective methods for the synthesis of hydrazones, quinazolines, and Schiff bases: reaction monitoring using a chemometric approach
Authors of publication	Pisk, Jana; Đilović, Ivica; Hrenar, Tomica; Cvijanović, Danijela; Pavlović, Gordana; Vrdoljak, Višnja
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	63
Pages of publication	38566 - 38577
a	8.3319 ± 0.0003 Å
b	12.7546 ± 0.0006 Å
c	12.3732 ± 0.0007 Å
α	90°
β	99.089 ± 0.004°
γ	90°
Cell volume	1298.39 ± 0.11 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0813
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
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
258508 (current)	2020-10-21	cif/ Adding structures of 7241424, 7241425, 7241426, 7241427, 7241428, 7241429, 7241430, 7241431, 7241432 via cif-deposit CGI script.	7241426.cif