Journal of Chemical Crystallography, ( ISI ), Volume (54), No (3), Year (2024-5) , Pages (242-252)

Title : ( Interplay Between Conformation and Hydrogen Bond Pattern: Crystal Structure of N-(2,2-dichloroacetyl)-N',N"-dipropylphosphoric Triamide and a Database Survey )

Authors: narjes peyman , Mehrdad Pourayoubi , EHTRAM MOHAMDI , Marek Necas ,

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Abstract

The interplay between conformation and hydrogen bond pattern was studied in 211 (C(O)NH)(N)2 P(O)-based phosphoric triamides retrieved from the Cambridge Structural Database (CSD) and one new molecular structure, (CHCl2C(O)NH)(CH3CH2CH2NH)2P(O). The O═C–N–P and C–N–P═O torsion angles were extracted for the conformational study of the C(O)NP(O) segment, and the conformations of ±sp±ap, ±sp±sc and ±ap±sp were found (sp = synperiplanar, ap = antiperi- planar, sc = synclinal). The conformations of hydrogen bond donor group(s) with respect to the acceptor group(s) were also considered. The investigated structures belong to three classes of (RC(O)NH)(R1R2N)2P(O) (R1 and R2 ≠ H), (RC(O)NH)(R1NH)2P(O) (R1 ≠ H) and heterocyclic (RC(O)NH)P(O)[NR1]2R2 phosphoric triamides (R1 = H or ≠ H, R2 = a hydrocarbon fragment), and the hydrogen bond patterns include dimer, tetramer, chain, tape, ladder, two-dimensional assembly and three-dimensional architecture. In the new structure, the conformation of the C(O)NP(O) fragment is –sp+ap, and molecules are assembled in a tape arrangement (parallel to the [110] axis) through NCP–H···O═P and NP–H···O═C hydrogen bonds (NCP is the nitrogen atom of the C(O)NHP(O) fragment and NP is the other N atom bonded to phosphorus).

Keywords

Conformation · Phosphoric triamide · Crystal structure · Hydrogen bond · Cambridge structural database · P(O)NHC(O) skeleton
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@article{paperid:1098893,
author = {Peyman, Narjes and Pourayoubi, Mehrdad and MOHAMDI, EHTRAM and مارک نکاس},
title = {Interplay Between Conformation and Hydrogen Bond Pattern: Crystal Structure of N-(2,2-dichloroacetyl)-N',N"-dipropylphosphoric Triamide and a Database Survey},
journal = {Journal of Chemical Crystallography},
year = {2024},
volume = {54},
number = {3},
month = {May},
issn = {1074-1542},
pages = {242--252},
numpages = {10},
keywords = {Conformation · Phosphoric triamide · Crystal structure · Hydrogen bond · Cambridge structural database · P(O)NHC(O) skeleton},
}

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%0 Journal Article
%T Interplay Between Conformation and Hydrogen Bond Pattern: Crystal Structure of N-(2,2-dichloroacetyl)-N',N"-dipropylphosphoric Triamide and a Database Survey
%A Peyman, Narjes
%A Pourayoubi, Mehrdad
%A MOHAMDI, EHTRAM
%A مارک نکاس
%J Journal of Chemical Crystallography
%@ 1074-1542
%D 2024

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