Crystal Structure and Hirshfeld Surfaces of (&lt;i&gt;E&lt;/i&gt;)-1-(2-Hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

Sreenatha, N. R.; Lakshminarayana, B. N.; Ganesha, D.P.; Vijayshankar, S; Nagaraju, S.

doi:10.2116/xraystruct.34.23

Cited by 10 publications

(4 citation statements)

References 11 publications

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“…The chain, N1–C8–C9–O2 adopts a -syn-clinal conformation with the torsional angle of -75.27°. The bond lengths and inter-bond angle values agree with the standard values [ 23 , 24 , 25 , 26 , 27 , 28 , 29 ].…”

Section: Resultssupporting

confidence: 81%

X-ray structure, hirshfeld surfaces and interaction energy studies of 2,2-diphenyl-1-oxa-3-oxonia-2-boratanaphthalene

Sreenatha

Ganesha²,

Chakravarthy

et al. 2022

Heliyon

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Section: Resultssupporting

confidence: 81%

X-ray structure, hirshfeld surfaces and interaction energy studies of 2,2-diphenyl-1-oxa-3-oxonia-2-boratanaphthalene

Sreenatha

Ganesha²,

Chakravarthy

et al. 2022

Heliyon

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“…The slight strain in elongation of bond length C12-O5=1.467 Å > C11-O5=1.320 Å is ought to be the bulky effect of a methyl group at the C12 position. The bond length C11=O4=1.195(3)°reveals the double bond character which is in line with the reported value [22].…”

Section: B Structural Descriptionsupporting

confidence: 91%

Structural Investigation, Hirshfeld Surfaces and 3D Interaction Energy Analysis of the Compound 3-aryl-2-cyanoprop-2-enoic Acid

Sreenath¹,

Harisha

Ganesha³

et al. 2022

EJPHYSICS

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The single-crystal XRD investigation shows that, an entitled compound is crystallized in a triclinic lattice of P1 space group. Inthe crystal, the molecular units are organized by a weak intermolecular C-H. . . O and C-H. . . N interactions. The interactions wereexplored by a three dimensional Hirshfeld surfaces mapped on different properties. The associative two-dimensional fingerprintgraphs are generated to indicate the major driving force of crystal packing. The three dimensional interaction energies are calculatedfor the intermolecular interactions using the energy density wave function of B3LYP/6-31G(d,p) and reported herein.

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“…All geometrical data were calculated using PLATON [10], ORTEP and packing diagrams were generated using MERCURY [11]. The bond length and bond angle values are summarized in Tables 2 and 3, which are in agreement with reported structures [12,13]. The Hirshfeld surfaces were mapped on dnorm and electrostatic potential using a STO-3G basis set at the Hartree-Fock (HF) level of theory.…”

Section: Materials and Characterizationmentioning

confidence: 69%

Regiospecific substitution of the β-vinylic sp2 carbon of cyclohexenones bearing the α-chloro- and β-tosylate-groups: Single crystal XRD/Hirshfeld surface/in-silico studies of three representative compounds

Chakravart

Suresh

2020

Eur J Chem

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2-Chloro-3-tosyl-5,5-dimethyl-2-cyclohexenone was subjected to a series of regiospecific Suzuki-Miyaura cross-coupling reactions in suspensions of nine different substituted boronic acids, Pd(OAc)2, P(Ph3)3, K3PO4 and 1,4-dioxane solvent, under sealed tube conditions. The regiospecific substitution of the tosyl-group by the aryl group in preference over the chloride- group was observed. A comparison between the bromo- and tosylate group’s reactivities is highlighted. Using the methodology, the products: 2-chloro-3-aryl-5,5-dimethyl-2-cyclohexenones were isolated in greater than 85% yields. Good quality crystals of three representative compounds were obtained by slow evaporation technique and subjected to single crystal XRD studies, Hirshfeld surface analysis, 3-D energy framework, and molecular docking studies. Crystal data for compound 3; C15H17ClO4S: monoclinic, space group P21/c (no. 14), a = 8.8687(3) Å, b = 10.5537(4) Å, c = 16.6862(7) Å, β = 89.807(3)°, V = 1561.78(10) Å3, Z = 4, T = 290 K, μ(MoKα) = 0.390 mm-1, Dcalc = 1.398 g/cm3, 13623 reflections measured (6.716° ≤ 2Θ ≤ 54.962°), 3570 unique (Rint = 0.0467, Rsigma = 0.0512) which were used in all calculations. The final R1 was 0.0452 (I > 2σ(I)) and wR2 was 0.1019 (all data). Crystal data for compound 5e; C20H18O2FCl: monoclinic, space group P21/c (no. 14), a = 6.4900(5) Å, b = 18.6070(13) Å, c = 14.2146(11) Å, β = 102.324(2)°, V = 1677.0(2) Å3, Z = 4, T = 296(2) K, μ(MoKα) = 0.239 mm-1, Dcalc = 1.309 g/cm3, 25575 reflections measured (6.262° ≤ 2Θ ≤ 52.224°), 3283 unique (Rint = 0.0494, Rsigma = 0.0307) which were used in all calculations. The final R1 was 0.0875 (I > 2σ(I)) and wR2 was 0.2056 (all data). Crystal data for compound 5h; C12H13OSCl: triclinic, space group P-1 (no. 2), a = 6.7517(6) Å, b = 8.8376(9) Å, c = 12.6049(12) Å, α = 109.538(3)°, β = 98.597(3)°, γ = 90.417(3)°, V = 699.52(12) Å3, Z = 2, T = 290 K, μ(MoKα) = 0.410 mm-1, Dcalc = 1.376 g/cm3, 28754 reflections measured (6.114° ≤ 2Θ ≤ 59.288°), 3898 unique (Rint = 0.0544, Rsigma = 0.0349) which were used in all calculations. The final R1 was 0.1101 (I > 2σ(I)) and wR2 was 0.2481 (all data).

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Crystal Structure and Hirshfeld Surfaces of (<i>E</i>)-1-(2-Hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one

Abstract: The title compound, (E)-1-(2-hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one, is crystallized into a monoclinic crystal class with cell parameters a = 8.2530(5)Å, b = 13.1530(14)Å, c = 14.1570(11)Å, β = 125.579(6) and space group of P21/

Cited by 10 publications

References 11 publications

X-ray structure, hirshfeld surfaces and interaction energy studies of 2,2-diphenyl-1-oxa-3-oxonia-2-boratanaphthalene

X-ray structure, hirshfeld surfaces and interaction energy studies of 2,2-diphenyl-1-oxa-3-oxonia-2-boratanaphthalene

Structural Investigation, Hirshfeld Surfaces and 3D Interaction Energy Analysis of the Compound 3-aryl-2-cyanoprop-2-enoic Acid

Regiospecific substitution of the β-vinylic sp2 carbon of cyclohexenones bearing the α-chloro- and β-tosylate-groups: Single crystal XRD/Hirshfeld surface/in-silico studies of three representative compounds

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