Crystallography Open Database

Information card for entry 7055215

Preview

Coordinates	7055215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 Cl N3 O2
Calculated formula	C10 H8 Cl N3 O2
SMILES	C1(=O)C(=N\Nc2cc(ccc2)Cl)/C(=NO1)C
Title of publication	A family of substituted hydrazonoisoxazolones with potential biological properties
Authors of publication	Bustos, Carlos; Molins, Elies; Cárcamo, Juan-Guillermo; Aguilar, Marcelo N.; Sánchez, Christian; Moreno-Villoslada, Ignacio; Nishide, Hiroyuki; Zarate, Ximena; Schott, Eduardo
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	3
Pages of publication	2156
a	12.577 ± 0.003 Å
b	8.509 ± 0.008 Å
c	20.565 ± 0.006 Å
α	90°
β	102.9 ± 0.02°
γ	90°
Cell volume	2145 ± 2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
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	0.1267
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
181756 (current)	2016-04-05	cif/ Updating files of 7055215, 7055216 Original log message: Adding full bibliography for 7055215--7055216.cif.	7055215.cif
170907	2015-12-09	cif/ Adding structures of 7055215, 7055216 via cif-deposit CGI script.	7055215.cif