Crystallography Open Database

Information card for entry 8107398

Preview

Coordinates	8107398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N5 O2
Calculated formula	C19 H17 N5 O2
SMILES	c12ccccc1C(=O)N(C(c1ccncc1)N2)/N=C/c1ccccn1.O
Title of publication	Crystal structure of (S,E)-3-((pyridin-2-ylmethylene)amino)-2-(pyridin-4-yl)-2,3- dihydroquinazolin-4(1H)-one monohydrate, C19H15N5O⋅H2O
Authors of publication	Xiong, Ying; Chuan, Gao; An, Ya
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	215 - 216
a	9.1132 ± 0.0007 Å
b	9.6788 ± 0.0009 Å
c	11.0964 ± 0.001 Å
α	65.796 ± 0.003°
β	79.406 ± 0.003°
γ	87.484 ± 0.003°
Cell volume	876.96 ± 0.13 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	0.0713
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
284505 (current)	2023-06-20	cif/ Adding structures of 8107398 via cif-deposit CGI script.	8107398.cif