Crystallography Open Database

Information card for entry 7231896

Preview

Coordinates	7231896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N2 O3
Calculated formula	C14 H12 N2 O3
Title of publication	1,2,3-Triazole‒quinazolin-4(3H)-one conjugates: evolution of ergosterol inhibitor as anticandidal agent
Authors of publication	Masood, Mir Mohammad; Irfan, Mohammad; Khan, Parvez; Alajmi, Mohamed F.; Hussain, Afzal; Garrison, Jered; Rehman, Md. Tabish; Abid, Mohammad
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	69
Pages of publication	39611
a	11.30704 ± 0.00018 Å
b	10.56186 ± 0.00012 Å
c	11.46113 ± 0.00018 Å
α	90°
β	115.006 ± 0.0019°
γ	90°
Cell volume	1240.43 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0488
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
212218 (current)	2018-11-28	cif/ Adding structures of 7231895, 7231896 via cif-deposit CGI script.	7231896.cif