Crystallography Open Database

Information card for entry 7224160

Preview

Structure parameters

Formula	C17 H15 N2 O3 P
Calculated formula	C17 H15 N2 O3 P
SMILES	P(=O)(NNC(=O)c1occc1)(c1ccccc1)c1ccccc1
Title of publication	Phosphorhydrazides inhibitors: toxicological profile and antimicrobial evaluation assay, molecular modeling and QSAR study
Authors of publication	Gholivand, Khodayar; Ebrahimi valmoozi, Ali Asghar; asadi, lida; hodaie, merat; sharifi, mahboobeh; Mazruee Kashani, hadi; Mahzouni, Hamid R.; Ghadamyari, Mohammad; kalateh, Ali Asghar; davari, ehsan; salehi, sami; Bonsaii, Mahyar
Journal of publication	RSC Adv.
Year of publication	2016
a	8.2009 ± 0.0008 Å
b	8.7089 ± 0.0008 Å
c	11.279 ± 0.0011 Å
α	78.414 ± 0.002°
β	83.899 ± 0.003°
γ	73.626 ± 0.002°
Cell volume	756.08 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224160.cif
176245	2016-02-06	cif/ Adding structures of 7224160, 7224161 via cif-deposit CGI script.	7224160.cif