The crystal structure of phthalazin-1(2H)-one, C8H6N2O1

Zhang, Yun-Chen; Hong-Mei, Guo; Li, Pengfei; Liu, Qingyun; Tai, Xi–Shi

doi:10.1515/ncrs-2017-0363

Cited by 2 publications

(1 citation statement)

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“…[3]. Yun-Chen et al synthesized nitrogen heterocyclic compound Phthalazin-1(2H)-one and reported its crystal structure [4]. Yathirajan et al obtained phthalazin-1(2H)-one-picric acid using cocrystallisation methods and reported its structural details [5].…”

Section: Introductionmentioning

confidence: 99%

Crystal Packing Analysis of Picric Acid, Phthalazone and their Cocrystal using Hirshfeld Computational Studies

Likhitha¹

2021

Advanced Materials Proceedings

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In this paper we present the investigation of crystal packing of picric acid (PA), phthalazone (PZ) and their cocrystal phthalazone-picric acid (PA-PZ) using Hirshfeld surface computational analysis. The title molecules are synthesized, crystallized and three-dimensional structures are redetermined using XRD analysis. PA exhibit intermolecular hydrogen bonds O---H…N, O---H…O and intermolecular connection N---O.... PZ shows N---H…O molecular interaction in it. O---H…O molecular contact has been noticed in PA-PZ. These intermolecular contacts within the crystal structure are quantified, evaluated and visualized in terms of 2D-finger print plots and Hirshfeld surfaces. In all crystal structures, O...H intercontact is common. The major contacts observed are O…H in PA and PA-PZ, H…H in PZ, respectively. In addition, electrostatic potential surface mappings are drawn on Hirshfeld surfaces for all the molecules.

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Section: Introductionmentioning

confidence: 99%

Crystal Packing Analysis of Picric Acid, Phthalazone and their Cocrystal using Hirshfeld Computational Studies

Likhitha¹

2021

Advanced Materials Proceedings

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Crystal structure of ethyl 2-(3-benzyl-4-oxo-3,4-dihydrophthalazin-1-yl)- 2,2-difluoroacetate, C₁₉H₁₆F₂N₂O₃

Huang,

Yao,

Zhou

2024

Zeitschrift Für Kristallographie - New Crystal Structures

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The crystal structure of phthalazin-1(2H)-one, C₈H₆N₂O₁

Abstract: C8H6N2O1, monoclinic, P21/c (no. 14), a = 8.6277(17) Å, b = 13.134(3) Å, c = 13.062(5) Å, β = 110.54(3)°, V = 1386.0(7) Å3, Z = 8, Rgt(F) = 0.0512, wRref(F2) = 0.1581, T = 293(2) K.

Cited by 2 publications

References 10 publications

Crystal Packing Analysis of Picric Acid, Phthalazone and their Cocrystal using Hirshfeld Computational Studies

Crystal Packing Analysis of Picric Acid, Phthalazone and their Cocrystal using Hirshfeld Computational Studies

Crystal structure of ethyl 2-(3-benzyl-4-oxo-3,4-dihydrophthalazin-1-yl)- 2,2-difluoroacetate, C₁₉H₁₆F₂N₂O₃

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The crystal structure of phthalazin-1(2H)-one, C8H6N2O1

Abstract: C8H6N2O1, monoclinic, P21/c (no. 14), a = 8.6277(17) Å, b = 13.134(3) Å, c = 13.062(5) Å, β = 110.54(3)°, V = 1386.0(7) Å3, Z = 8, Rgt(F) = 0.0512, wRref(F2) = 0.1581, T = 293(2) K.

Cited by 2 publications

References 10 publications

Crystal Packing Analysis of Picric Acid, Phthalazone and their Cocrystal using Hirshfeld Computational Studies

Crystal Packing Analysis of Picric Acid, Phthalazone and their Cocrystal using Hirshfeld Computational Studies

Crystal structure of ethyl 2-(3-benzyl-4-oxo-3,4-dihydrophthalazin-1-yl)- 2,2-difluoroacetate, C19H16F2N2O3

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The crystal structure of phthalazin-1(2H)-one, C₈H₆N₂O₁

Crystal structure of ethyl 2-(3-benzyl-4-oxo-3,4-dihydrophthalazin-1-yl)- 2,2-difluoroacetate, C₁₉H₁₆F₂N₂O₃