Synthesis, crystal structure and Hirshfeld surface analysis of a novel chalcone derivative: (2E)-3-(2,3-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one

Shobha R. Prabhu, V. Upadhyaya, A. Jayarama

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Abstract

A novel chalcone derivative (2E)-3-(2,3-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (3DPNP) has been synthesized and crystals have been grown by slow solvent evaporation solution growth technique. The crystals were characterized by FTIR, 1H NMR, DSC, TGA and single crystal X-ray diffraction methods. The crystals are thermally stable up to 143.5 °C. The compound crystalizes in the monoclinic system, in centrosymmetric space group P21/n with unit cell parameters a == 8.6125(3) Å b == 12.3005(4) Å c == 14.8416(5) Å α == γ == 90.00° β == 103.97(2)° Z == 4, V == 1525.79(9) Å3. The C–H…O intermolecular hydrogen bonding interactions stabilizes the crystal structure. Further the Hirshfeld surface analysis facilitates the study of the nature of intermolecular interactions and fingerprint plots provide the information about the percentage contribution from each individual contact.

Original languageEnglish
Pages (from-to)199-210
Number of pages12
JournalChemical Data Collections
Volume11-12
DOIs
Publication statusPublished - 01-12-2017

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Chalcone
Surface analysis
Crystal structure
Derivatives
Crystals
Hydrogen bonds
Evaporation
Nuclear magnetic resonance
Single crystals
X ray diffraction

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

@article{fe2100dfaca64230b445a458314386a4,
title = "Synthesis, crystal structure and Hirshfeld surface analysis of a novel chalcone derivative: (2E)-3-(2,3-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one",
abstract = "A novel chalcone derivative (2E)-3-(2,3-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (3DPNP) has been synthesized and crystals have been grown by slow solvent evaporation solution growth technique. The crystals were characterized by FTIR, 1H NMR, DSC, TGA and single crystal X-ray diffraction methods. The crystals are thermally stable up to 143.5 °C. The compound crystalizes in the monoclinic system, in centrosymmetric space group P21/n with unit cell parameters a == 8.6125(3) {\AA} b == 12.3005(4) {\AA} c == 14.8416(5) {\AA} α == γ == 90.00° β == 103.97(2)° Z == 4, V == 1525.79(9) {\AA}3. The C–H…O intermolecular hydrogen bonding interactions stabilizes the crystal structure. Further the Hirshfeld surface analysis facilitates the study of the nature of intermolecular interactions and fingerprint plots provide the information about the percentage contribution from each individual contact.",
author = "Prabhu, {Shobha R.} and V. Upadhyaya and A. Jayarama",
year = "2017",
month = "12",
day = "1",
doi = "10.1016/j.cdc.2017.10.001",
language = "English",
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pages = "199--210",
journal = "Chemical Data Collections",
issn = "2405-8300",
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TY - JOUR

T1 - Synthesis, crystal structure and Hirshfeld surface analysis of a novel chalcone derivative

T2 - (2E)-3-(2,3-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one

AU - Prabhu, Shobha R.

AU - Upadhyaya, V.

AU - Jayarama, A.

PY - 2017/12/1

Y1 - 2017/12/1

N2 - A novel chalcone derivative (2E)-3-(2,3-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (3DPNP) has been synthesized and crystals have been grown by slow solvent evaporation solution growth technique. The crystals were characterized by FTIR, 1H NMR, DSC, TGA and single crystal X-ray diffraction methods. The crystals are thermally stable up to 143.5 °C. The compound crystalizes in the monoclinic system, in centrosymmetric space group P21/n with unit cell parameters a == 8.6125(3) Å b == 12.3005(4) Å c == 14.8416(5) Å α == γ == 90.00° β == 103.97(2)° Z == 4, V == 1525.79(9) Å3. The C–H…O intermolecular hydrogen bonding interactions stabilizes the crystal structure. Further the Hirshfeld surface analysis facilitates the study of the nature of intermolecular interactions and fingerprint plots provide the information about the percentage contribution from each individual contact.

AB - A novel chalcone derivative (2E)-3-(2,3-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (3DPNP) has been synthesized and crystals have been grown by slow solvent evaporation solution growth technique. The crystals were characterized by FTIR, 1H NMR, DSC, TGA and single crystal X-ray diffraction methods. The crystals are thermally stable up to 143.5 °C. The compound crystalizes in the monoclinic system, in centrosymmetric space group P21/n with unit cell parameters a == 8.6125(3) Å b == 12.3005(4) Å c == 14.8416(5) Å α == γ == 90.00° β == 103.97(2)° Z == 4, V == 1525.79(9) Å3. The C–H…O intermolecular hydrogen bonding interactions stabilizes the crystal structure. Further the Hirshfeld surface analysis facilitates the study of the nature of intermolecular interactions and fingerprint plots provide the information about the percentage contribution from each individual contact.

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