Crystallography Open Database

Information card for entry 1573727

Preview

Coordinates	1573727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N3 O
Calculated formula	C16 H13 N3 O
SMILES	O=c1n(/N=C/c2ccccc2)c(nc2c1cccc2)C
Title of publication	Structural and thermal properties of 3-substituted quinazolinone Schiff base conjugates
Authors of publication	Korica, Milenko; Komar, Mario; Molnar, Maja; Nemec, Vinko; Cinčić, Dominik; Balić, Tomislav
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	8
Pages of publication	3067 - 3077
a	11.4544 ± 0.0006 Å
b	15.8163 ± 0.0008 Å
c	7.4627 ± 0.0004 Å
α	90°
β	103.569 ± 0.006°
γ	90°
Cell volume	1314.25 ± 0.12 Å³
Cell temperature	294.98 ± 0.13 K
Ambient diffraction temperature	294.98 ± 0.13 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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