scholarly journals Synthesis, X-Ray Crystal Structure Study, Hirshfeld Surface Analysis, and Biological Activity of N-(2-amino-phenyl)-2-methyl-benzamide

2016 ◽  
Vol 2016 ◽  
pp. 1-7 ◽  
Author(s):  
Latha Rani Nagaraju ◽  
Lakshmi Ranganatha Venkataravanappa ◽  
Sridhar Mandayam Anandalwar ◽  
Shaukath Ara Khanum
Keyword(s):  
Surface Analysis ◽  
Structure Study ◽  
Hirshfeld Surface ◽  
Intramolecular Interactions ◽  
Hirshfeld Surface Analysis ◽  
Monoclinic Crystal System ◽  
Monoclinic Crystal ◽  
Gram Negative ◽  
X Ray ◽  
Gram Positive Bacteria

The title compound crystallizes in monoclinic crystal system, with space group P21/c. The compound exhibits intermolecular interactions of the types N–H⋯N, C–H⋯O, and C–H⋯π; intramolecular interactions of the type N–H⋯N. The intercontacts are also studied using Hirshfeld surface analysis. The compound showed no remarkable antibacterial activity when screened against two gram-negative and two gram-positive bacteria.

Single crystal X-ray structural characterization, Hirshfeld surface analysis, Electronic Properties, NBO, and NLO calculations and vibrational analysis of monomeric and dimeric forms 5-nitro-2-oxindole

2021 ◽  
Author(s):  
Seda Gunesdogdu Sagdinc ◽  
Banu Kevser Akcay ◽  
Salih Zeki Zeki YILDIZ ◽  
ilknur Baldan Baldan Işık
Keyword(s):  
Single Crystal ◽  
Electronic Properties ◽  
Surface Analysis ◽  
Structural Characterization ◽  
Structure Determination ◽  
Vibrational Analysis ◽  
Hirshfeld Surface ◽  
Monoclinic Crystal System ◽  
Monoclinic Crystal ◽  
X Ray

Single crystal of 5-nitro-2-oxindole was obtained and fully characterized by X-ray structure determination, vibrational frequencies, and UV-Vis analysis. X-ray study indicated that the crystal belongs to monoclinic crystal system with...

scholarly journals Experimental and computational investigation with Hirshfeld surface analysis of bis(glycine) strontium dichloride trihydrate

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Anbarasan Radhakrishnan ◽  
Anna Lakshmi Muppudathi ◽  
Kalyana Sundar Jeyaperumal
Keyword(s):  
Surface Analysis ◽  
Grown Crystal ◽  
Visible Region ◽  
Hirshfeld Surface ◽  
Intramolecular Interactions ◽  
Hirshfeld Surface Analysis ◽  
Frontier Molecular Orbital ◽  
Cutoff Wavelength ◽  
X Ray Diffraction ◽  
X Ray

Abstract Good-quality semiorganic single crystals of bis(glycine) strontium dichloride trihydrate (GSC) were grown by slow evaporation technique. The lattice parameters of the grown crystal were verified through single crystal X-ray diffraction. Besides, the crystallinity of the material was analyzed with powder X-ray diffraction. The fingerprint of functional groups of this material was analyzed by FT-IR technique. The UV transparency cutoff wavelength of GSC was found to be 240 nm and the crystal exhibited 80 % transmission in the entire visible region. All intermolecular and intramolecular interactions of the grown crystal were interpreted by Hirshfeld surface analysis, and the strength of the interactions was graphically illustrated by fingerprint graphs. The intramolecular charge transfers of the crystal were assessed through frontier molecular orbital analysis.

scholarly journals Synthesis, crystal structure elucidation, Hirshfeld surface analysis, 3D energy frameworks and DFT studies of 2-(4-fluorophenoxy) acetic acid

2021 ◽  
Vol 12 (3) ◽  
pp. 304-313
Author(s):  
Akhileshwari Prabhuswamy ◽  
Yasser Hussein Eissa Mohammed ◽  
Fares Hezam Al-Ostoot ◽  
Geetha Doddanahalli Venkatesh ◽  
Sridhar Mandayam Anandalwar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Surface Analysis ◽  
Structure Elucidation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dft Studies ◽  
Crystal Data ◽  
Monoclinic Crystal System ◽  
Monoclinic Crystal

The compound 2-(4-fluorophenoxy) acetic acid was synthesized by refluxing, 4-fluoro-phenol as a starting material with ethyl chloroacetate in acetone as solvent. The compound crystallizes in the monoclinic crystal system with the space group P21/c. Crystal data for C8H7FO3, a = 13.3087(17) Å, b = 4.9912(6) Å, c = 11.6018(15) Å, β = 104.171(4)°, V = 747.21(16) Å3, Z = 4, T = 293(2) K, μ(CuKα) = 1.142 mm-1, Dcalc = 1.512 g/cm3, 8759 reflections measured (13.72° ≤ 2Θ ≤ 130.62°), 1246 unique (Rint = 0.0528) which were used in all calculations. The final R1 was 0.0458 (>2sigma(I)) and wR2 was 0.1313 (all data). The structure was stabilized by C-H···O and C-H···Cg interactions. The intermolecular interactions in the crystal were studied using Hirshfeld surface analysis. 3D energy frameworks were computed to visualize the packing modes. DFT calculations were performed. The FMOs were studied to estimate the kinetic stability and reactivity of the molecule. The MEP surface was generated to investigate the charge distribution and chemical reactive sites in the molecule.

scholarly journals Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (RS)-trichlormethiazide

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Robert A. Toro ◽  
Analio Dugarte-Dugarte ◽  
Jacco van de Streek ◽  
José Antonio Henao ◽  
José Miguel Delgado ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Electrostatic Interactions ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Π Interactions

The structure of racemic (RS)-trichlormethiazide [systematic name: (RS)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide], C8H8Cl3N3O4S2 (RS-TCMZ), a diuretic drug used in the treatment of oedema and hypertension, was determined from laboratory X-ray powder diffraction data using DASH [David et al. (2006). J. Appl. Cryst. 39, 910–915.], refined by the Rietveld method with TOPAS-Academic [Coelho (2018). J. Appl. Cryst. 51, 210–218], and optimized using DFT-D calculations. The extended structure consists of head-to-tail dimers connected by π–π interactions which, in turn, are connected by C—Cl...π interactions. They form chains propagating along [101], further connected by N—H...O hydrogen bonds to produce layers parallel to the ac plane that stack along the b-axis direction, connected by additional N—H...O hydrogen bonds. The Hirshfeld surface analysis indicates a major contribution of H...O and H...Cl interactions (32.2 and 21.7%, respectively). Energy framework calculations confirm the major contribution of electrostatic interactions (E elec) to the total energy (E tot). A comparison with the structure of S-TCMZ is also presented.

Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines

CrystEngComm ◽  
2021 ◽  
Author(s):  
Marissa K. Melvin ◽  
Brian W. Skelton ◽  
Paul K. Eggers ◽  
Colin L. Raston
Keyword(s):  
Transition Metal ◽  
Surface Analysis ◽  
Coordination Complexes ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Metal Coordination ◽  
Metal Carboxylate ◽  
X Ray Diffraction ◽  
X Ray ◽  
Directing Effect

Single X-ray diffraction studies and Hirshfeld surface analysis of three transition metal coordination complexes of Py5Me2COOH reveals the ligand's diverse coordination utility and the structure directing effect of the carboxylate moiety.

scholarly journals An Unexpected Trinuclear Cobalt(II) Complex Based on a Half-Salamo-Like Ligand: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Antimicrobial and Fluorescent Properties

Crystals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 408 ◽  
Author(s):  
Ruo-Yan Li ◽  
Xiao-Xin An ◽  
Juan-Li Wu ◽  
You-Peng Zhang ◽  
Wen-Kui Dong
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Antimicrobial Activities ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Fluorescent Properties ◽  
X Ray ◽  
X Ray Crystallography ◽  
Elemental Analyses

An unexpected trinuclear Co(II) complex, [Co3(L2)2(μ-OAc)2(CH3OH)2]·2CH3OH (H2L2 = 4,4′-dibromo-2,2′-[ethylenedioxybis(nitrilomethylidyne)]diphenol) constructed from a half-Salamo-based ligand (HL1 = 2-[O-(1-ethyloxyamide)]oxime-4-bromophenol) and Co(OAc)2·4H2O, has been synthesized and characterized by elemental analyses, infrared spectra (IR), UV-Vis spectra, X-ray crystallography and Hirshfeld surface analysis. The Co(II) complex contains three Co(II) atoms, two completely deprotonated (L2)2− units, two bridged acetate molecules, two coordinated methanol molecules and two crystalline methanol molecules, and finally, a three-dimensional supramolecular structure with infinite extension was formed. Interestingly, during the formation of the Co(II) complex, the ligand changed from half-Salamo-like to a symmetrical single Salamo-like ligand due to the bonding interactions of the molecules. In addition, the antimicrobial activities of HL1 and its Co(II) complex were also investigated.

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