Dimer formation with crystallographic two-fold axis: Structure of (1R*,2S*)-2-(p-nitrobenzylideneamino)-1-phenylpropanol

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Abstract

The crystals of the title compound, (1R*,2S*)-2-(p-nitrobenzylideneamino)-1-phenylpropanol, are monoclinic, space group P2/n (No. 13), a = 15.159(1) Å, b = 6.061(1) Å, c = 16.436(1) Å, β = 102.29(1)°, V = 1475.4(5) Å3, Z = 4, Dc = 1.28 g cm-3, λ(Cu Kα) = 1.54184 Å, μ = 0.7 mm-1, F(000) = 600, T = 296 K. The structure is solved by direct methods and refined to R = 0.044 for 1672 observed reflections collected on a CAD-4 diffractometer. The relative position of the hydrogen bond donor and acceptor, characterized by the intramolecular non-bonded O1⋯N3 distance of 2.967(2) Å and the torsion angle O1C5C4N3 = 72.7(3)°, gives rise to dimers formed around the two-fold axes. A similar structure, also possessing two-fold symmetry related molecular dimers formed in the space group No. 13 is retrieved from the Cambridge Structural Database. The similarity of their packing is discussed.

Original languageEnglish
Pages (from-to)259-267
Number of pages9
JournalJournal of Molecular Structure
Volume328
Issue numberC
DOIs
Publication statusPublished - Dec 1 1994

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Dimers
Hydrogen
dimers
Databases
Diffractometers
computer aided design
diffractometers
Torsional stress
torsion
Computer aided design
Hydrogen bonds
hydrogen bonds
Crystals
symmetry
crystals
1-phenylpropanol

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

@article{d95a83740ff14f5296b1f8c8df6baac2,
title = "Dimer formation with crystallographic two-fold axis: Structure of (1R*,2S*)-2-(p-nitrobenzylideneamino)-1-phenylpropanol",
abstract = "The crystals of the title compound, (1R*,2S*)-2-(p-nitrobenzylideneamino)-1-phenylpropanol, are monoclinic, space group P2/n (No. 13), a = 15.159(1) {\AA}, b = 6.061(1) {\AA}, c = 16.436(1) {\AA}, β = 102.29(1)°, V = 1475.4(5) {\AA}3, Z = 4, Dc = 1.28 g cm-3, λ(Cu Kα) = 1.54184 {\AA}, μ = 0.7 mm-1, F(000) = 600, T = 296 K. The structure is solved by direct methods and refined to R = 0.044 for 1672 observed reflections collected on a CAD-4 diffractometer. The relative position of the hydrogen bond donor and acceptor, characterized by the intramolecular non-bonded O1⋯N3 distance of 2.967(2) {\AA} and the torsion angle O1C5C4N3 = 72.7(3)°, gives rise to dimers formed around the two-fold axes. A similar structure, also possessing two-fold symmetry related molecular dimers formed in the space group No. 13 is retrieved from the Cambridge Structural Database. The similarity of their packing is discussed.",
author = "A. K{\'a}lm{\'a}n and G. Argay and F. F{\"u}l{\"o}p and G. Bern{\'a}th",
year = "1994",
month = "12",
day = "1",
doi = "10.1016/0022-2860(94)08360-6",
language = "English",
volume = "328",
pages = "259--267",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",
number = "C",

}

TY - JOUR

T1 - Dimer formation with crystallographic two-fold axis

T2 - Structure of (1R*,2S*)-2-(p-nitrobenzylideneamino)-1-phenylpropanol

AU - Kálmán, A.

AU - Argay, G.

AU - Fülöp, F.

AU - Bernáth, G.

PY - 1994/12/1

Y1 - 1994/12/1

N2 - The crystals of the title compound, (1R*,2S*)-2-(p-nitrobenzylideneamino)-1-phenylpropanol, are monoclinic, space group P2/n (No. 13), a = 15.159(1) Å, b = 6.061(1) Å, c = 16.436(1) Å, β = 102.29(1)°, V = 1475.4(5) Å3, Z = 4, Dc = 1.28 g cm-3, λ(Cu Kα) = 1.54184 Å, μ = 0.7 mm-1, F(000) = 600, T = 296 K. The structure is solved by direct methods and refined to R = 0.044 for 1672 observed reflections collected on a CAD-4 diffractometer. The relative position of the hydrogen bond donor and acceptor, characterized by the intramolecular non-bonded O1⋯N3 distance of 2.967(2) Å and the torsion angle O1C5C4N3 = 72.7(3)°, gives rise to dimers formed around the two-fold axes. A similar structure, also possessing two-fold symmetry related molecular dimers formed in the space group No. 13 is retrieved from the Cambridge Structural Database. The similarity of their packing is discussed.

AB - The crystals of the title compound, (1R*,2S*)-2-(p-nitrobenzylideneamino)-1-phenylpropanol, are monoclinic, space group P2/n (No. 13), a = 15.159(1) Å, b = 6.061(1) Å, c = 16.436(1) Å, β = 102.29(1)°, V = 1475.4(5) Å3, Z = 4, Dc = 1.28 g cm-3, λ(Cu Kα) = 1.54184 Å, μ = 0.7 mm-1, F(000) = 600, T = 296 K. The structure is solved by direct methods and refined to R = 0.044 for 1672 observed reflections collected on a CAD-4 diffractometer. The relative position of the hydrogen bond donor and acceptor, characterized by the intramolecular non-bonded O1⋯N3 distance of 2.967(2) Å and the torsion angle O1C5C4N3 = 72.7(3)°, gives rise to dimers formed around the two-fold axes. A similar structure, also possessing two-fold symmetry related molecular dimers formed in the space group No. 13 is retrieved from the Cambridge Structural Database. The similarity of their packing is discussed.

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