Preparation, crystal structure investigation, Hirshfeld surface analysis and energy framework calculation of a new diazaphosphorinane-oxide: (4-Cl-C6H4O)P(O)(NH)2(C5H10)
1
Department of Chemistry, Ferdowsi University of Mashhad, Mashhad, Iran
2
Institute of Physics of the Czech Academy of Sciences
10.22128/ijcm.2025.2957.0
Abstract
N-(5,5-dimethyl-2-oxo-1,3,2-diazaphosphorinan-2-yl)-4-chlorophenoxy phosphorylamide crystallizes in the monoclinic space group P21/c, with one molecule in the asymmetric unit. The crystal structure of the compound was determined at 95 K using X-ray diffraction with CuKα radiation and solved by the SHELXT program. The crystal parameters are a = 11.4455(1) Å, b = 9.4481(1) Å, and c = 12.5377(1) Å, with Z = 4. The synperiplanar (sp) orientation of the PONH fragment is suitable for the formation of an R22(8)hydrogen-bond motif between two adjacent molecules. The three-dimensional assembly includes H···O, H···H, H···Cl, and H···π contacts. Hirshfeld surface analysis and energy frameworks were employed to illustrate intermolecular interactions and calculate interaction energies between molecular pairs.
pourayoubi, M., Emamian, S. M. R., Zmeškalová, E., & Dušek, M. (2025). Preparation, crystal structure investigation, Hirshfeld surface analysis and energy framework calculation of a new diazaphosphorinane-oxide: (4-Cl-C6H4O)P(O)(NH)2(C5H10). Iranian Journal of Crystallography and Mineralogy, (), -. doi: 10.22128/ijcm.2025.2957.0
MLA
mehrdad pourayoubi; Seyyed Mohammad Reza Emamian; Eliška Zmeškalová; Michal Dušek. "Preparation, crystal structure investigation, Hirshfeld surface analysis and energy framework calculation of a new diazaphosphorinane-oxide: (4-Cl-C6H4O)P(O)(NH)2(C5H10)", Iranian Journal of Crystallography and Mineralogy, , , 2025, -. doi: 10.22128/ijcm.2025.2957.0
HARVARD
pourayoubi, M., Emamian, S. M. R., Zmeškalová, E., Dušek, M. (2025). 'Preparation, crystal structure investigation, Hirshfeld surface analysis and energy framework calculation of a new diazaphosphorinane-oxide: (4-Cl-C6H4O)P(O)(NH)2(C5H10)', Iranian Journal of Crystallography and Mineralogy, (), pp. -. doi: 10.22128/ijcm.2025.2957.0
VANCOUVER
pourayoubi, M., Emamian, S. M. R., Zmeškalová, E., Dušek, M. Preparation, crystal structure investigation, Hirshfeld surface analysis and energy framework calculation of a new diazaphosphorinane-oxide: (4-Cl-C6H4O)P(O)(NH)2(C5H10). Iranian Journal of Crystallography and Mineralogy, 2025; (): -. doi: 10.22128/ijcm.2025.2957.0
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