4-[(Benzylamino)carbonyl]-1-methylpyridinium halogenide salts: X-ray diffraction study and Hirshfeld surface analysis

Two salts of 4-[(benzylamino)carbonyl]-1-methylpyridinium (Am) with chloride (C14H15N2O+·Cl−) and bromide (C14H15N2O+·Br−) anions were studied and compared with the iodide salt. AmCl crystallizes in the centrosymmetric space group P21/n while AmBr and AmI form crystals in the Sohncke space group P212121. Crystals of AmBr are isostructural to those of AmI. The cation and anion are bound by an N–H...Hal hydrogen bond. Hirshfeld surface analysis was used to compare different types of intermolecular interactions in the three structures under study.

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2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽

10.1039/d1ce00313e ◽

2021 ◽

Author(s):

Nicoleta Caimac ◽

Elena Melnic ◽

Diana Chisca ◽

Marina S. Fonari

Keyword(s):

Crystal Structure ◽

Hydrogen Bond ◽

Surface Analysis ◽

Intermolecular Interactions ◽

Title Compound ◽

Ionic Species ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Asymmetric Unit ◽

Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

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N-tert-Butyl-2-{2-[2-(4-chlorophenyl)-4-hydroxy-1-(5-methylisoxazol-3-yl)-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]-N-(4-methoxyphenyl)acetamido}-2-(4-methoxyphenyl)acetamide methanol monosolvate: single-crystal X-ray diffraction study and Hirshfeld surface analysis

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989021011312 ◽

2021 ◽

Vol 77 (12) ◽

Author(s):

Mariia O. Shyshkina ◽

Yana I. Sakhno ◽

Oleksandr V. Radchenko ◽

Svitlana V. Shishkina ◽

Sergey M. Desenko ◽

...

Keyword(s):

Surface Analysis ◽

Title Compound ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

X Ray Diffraction ◽

Intermolecular Hydrogen Bonds ◽

X Ray ◽

Compound C ◽

Different Types ◽

Natural Peptide

The title compound, C36H37ClN4O7·CH3OH, which crystallizes as a methanol solvate, may possess biological activity, which is inherent for a natural peptide or protein. In the crystal, molecules of the title compound form hydrogen-bonded tetramers with the solvate molecules acting as bridges as a result of the O—H...O and N—H...O intermolecular hydrogen bonds. Hirshfeld surface analysis was used to study the different types of intermolecular interactions whose contributions are: H...H = 53.8%, O...H/H...O = 19.0%, C...H/H...C = 14.8%, Cl...H/H...Cl = 5.3%, N...H/H...N = 3.2%.

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Weak hydrogen and dihydrogen bonds instead of strong N–H⋯O bonds of a tricyclic [1,2,4,5]-tetrazine derivative. Single-crystal X-ray diffraction, theoretical calculations and Hirshfeld surface analysis

CrystEngComm ◽

10.1039/c4ce00571f ◽

2014 ◽

Vol 16 (33) ◽

pp. 7638-7648 ◽

Cited By ~ 12

Author(s):

Magdalena Owczarek ◽

Irena Majerz ◽

Ryszard Jakubas

Keyword(s):

Single Crystal ◽

Surface Analysis ◽

Intermolecular Interactions ◽

Theoretical Calculations ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

X Ray Diffraction ◽

Surface Studies ◽

X Ray ◽

Dihydrogen Bonds

Experimental (single-crystal X-ray diffraction) and theoretical (AIM, DFT, NBO, Hirshfeld surface) studies have been performed to elucidate intermolecular interactions of anhydrous C8H16N4O2 and its monohydrated analog.

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2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1H-benzo[c][1,2]thiazin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile: single-crystal X-ray diffraction study and Hirshfeld surface analysis

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989021002085 ◽

2021 ◽

Vol 77 (3) ◽

pp. 294-297

Author(s):

Mariia O. Shyshkina ◽

Dmitry A. Lega ◽

Volodymyr D. Goryachiy ◽

Ludmila M. Shemchuk ◽

Dmitriy V. Levashov ◽

...

Keyword(s):

Surface Analysis ◽

Phenyl Ring ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Side Chain ◽

Stacking Interactions ◽

X Ray Diffraction ◽

X Ray ◽

Compound C ◽

Different Types

In the title compound, C22H22ClN3O4S, which has potential non-steroidal anti-inflammatory activity, the benzothiazine and cyclohexenone rings both adopt a distorted sofa conformation while the 4H-pyrane ring adopts a very flattened sofa conformation. The two bicyclic fragments are skewed to each other, with the dihedral angle between their least-squares planes being 72.8 (1)°. In the crystal, the molecules form a hydrogen-bonded chain parallel to the a axis due to N—H...O and N—H...Cl hydrogen bonds. Neighbouring chains are linked by C—H...N, C—H...O and π–π stacking interactions. Hirshfeld surface analysis was used to investigate the importance of the different types of intermolecular interactions whose contributions are: H...H = 44.7%, O...H/H...O = 21.8%, N...H/H...N = 11.9%, C...H/H...C = 9.5%, Cl...H/H...Cl = 7.2%. Parts of the molecule, viz. the phenyl ring and the ethyl side chain, are equally disordered over two sets of sites.

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Multi-temperature Synchrotron Powder X-ray Diffraction Study and Hirshfeld Surface Analysis of Chemical Bonding in the Thermoelectric Zintl Phase Yb14MnSb11

Chemistry of Materials ◽

10.1021/cm201330x ◽

2011 ◽

Vol 23 (16) ◽

pp. 3723-3730 ◽

Cited By ~ 20

Author(s):

Sofie Kastbjerg ◽

Catherine A. Uvarov ◽

Susan M. Kauzlarich ◽

Eiji Nishibori ◽

Mark A. Spackman ◽

...

Keyword(s):

Diffraction Study ◽

Surface Analysis ◽

Chemical Bonding ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

X Ray Diffraction ◽

Zintl Phase ◽

X Ray

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Exploring weak intermolecular interactions in two bis-1,3,4-oxadiazoles derivatives: A combined X-ray diffraction, Hirshfeld surface analysis and theoretical studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130030 ◽

2021 ◽

Vol 1232 ◽

pp. 130030

Author(s):

Muhammad Naeem Ahmed ◽

Komal Nadeem ◽

Hina Andleeb ◽

Masoome Sheikhi ◽

Zahid Majeed ◽

...

Keyword(s):

Surface Analysis ◽

Intermolecular Interactions ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Theoretical Studies ◽

X Ray Diffraction ◽

X Ray ◽

Weak Intermolecular Interactions

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Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of N,N'-bis(3-quinolyl-methylene)diphenylethanedione dihydrazone

European Journal of Chemistry ◽

10.5155/eurjchem.12.4.394-400.2153 ◽

2021 ◽

Vol 12 (4) ◽

pp. 394-400

Author(s):

Goutam Kumar Patra ◽

Amit Kumar Manna ◽

Dinesh De

Keyword(s):

Surface Analysis ◽

Intermolecular Interactions ◽

Room Temperature ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Theoretical Studies ◽

Crystal Data ◽

X Ray Diffraction ◽

Triclinic Space Group ◽

X Ray

The synthesis, characterization, and theoretical studies of a novel hydrazine, N,N’-bis-(3-quinolylmethylene)diphenylethanedione dihydrazone (1) has been reported. The molecular structure has been characterized by room-temperature single-crystal X-ray diffraction which reveals that two quinoline moieties are disposed nearly perpendicularly around the central C-C bond giving a ‘L’ shape of the molecule. This particular geometry gives rise to the hydrogen-bonded supramolecular rectangle of two self-complementary molecules. These supramolecular units are further assembled by π-π interaction. The Hirshfeld surface analysis of compound 1 shows that C···C, C···H, H···H, and N···H interactions of 13.1, 9.9, 52.3, and 7.4%, respectively, which exposed that the main intermolecular interactions were H···H intermolecular interactions. Crystal data for C34H24N6: Triclinic, space group P-1 (no. 2), a = 10.885(3) Å, b = 11.134(3) Å, c = 12.870(3) Å, α = 90.122(6)°, β = 114.141(6)°, γ = 110.277(5)°, V = 1316.1(6) Å3, Z = 2, T = 100(2) K, μ(MoKα) = 0.080 mm-1, Dcalc = 1.304 g/cm3, 7309 reflections measured (3.518° ≤ 2Θ ≤ 39.276°), 2318 unique (Rint = 0.0527, Rsigma = 0.0565) which were used in all calculations. The final R1 was 0.0416 (I > 2σ(I)) and wR2 was 0.1074 (all data).

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

CrystEngComm ◽

10.1039/d1ce01248g ◽

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.

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