scholarly journals Crystal structure and Hirshfeld surface analysis of dimethyl (3aS,6R,6aS,7S)-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1H,6H,7H-3a,6:7,9a-diepoxybenzo[de]isoquinoline-3a1,6a-dicarboxylate

2018 ◽  
Vol 74 (11) ◽  
pp. 1599-1604 ◽  
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Flavien A. A. Toze ◽  
Pavel V. Dorovatovskii ◽  
Narmina A. Guliyeva ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Dominant Role ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Piperidine Ring ◽  
Dimensional Network

The title molecule, C18H16F3NO7, comprises a fused cyclic system containing four five-membered (two dihydrofuran and two tetrahydrofuran) rings and one six-membered (piperidine) ring. The five-membered dihydrofuran and tetrahydrofuran rings adopt envelope conformations, and the six-membered piperidine ring adopts a distorted chair conformation. Intramolecular O...F interactions help to stabilize the conformational arrangement. In the crystal structure, molecules are linked by weak C—H...O and C—H...F hydrogen bonds, forming a three-dimensional network. The Hirshfeld surface analysis confirms the dominant role of H...H contacts in establishing the packing.

scholarly journals The crystal structure and Hirshfeld surface analysis of 1-(2,5-dimethoxyphenyl)-2,2,6,6-tetramethylpiperidine

2020 ◽  
Vol 76 (6) ◽  
pp. 794-797
Author(s):  
Mustapha Tiouabi ◽  
Raphaël Tabacchi ◽  
Helen Stoeckli-Evans
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Surface Analysis ◽  
Title Compound ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Piperidine Ring ◽  
Compound C

In the title compound, C17H27NO2, the piperidine ring has a chair conformation and is positioned normal to the benzene ring. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming chains propagating along the c-axis direction.

scholarly journals Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4H-furo[2,3-f]isoindole-4-carboxylate

2021 ◽  
Vol 77 (2) ◽  
pp. 86-90
Author(s):  
Vladimir P. Zaytsev ◽  
Lala V. Chervyakova ◽  
Elena A. Sorokina ◽  
Kirill A. Vasilyev ◽  
Sevim Türktekin Çelikesir ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Puckering Parameters

In the title compound, C20H19NO5, the central six-membered ring has a slightly distorted half-chair conformation, with puckering parameters of Q T = 0.3387 (11) Å, θ = 49.11 (19)° and φ = 167.3 (2)°. The conformation of the fused pyrrolidine ring is that of an envelope. Molecules are connected by intermolecular C—H...O hydrogen bonds, C—H...π interactions and π–π stacking interactions [centroid-to-centroid distance = 3.9536 (11) Å, with a slippage of 2.047 Å], forming a three-dimensional network. The most important contributions to the surface contacts are from H...H (46.3%), O...H/H...O (31.5%) and C...H/H...C (17.3%) interactions, as concluded from a Hirshfeld surface analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3-amino-5-phenylthiazolidin-2-iminium bromide

2019 ◽  
Vol 75 (10) ◽  
pp. 1544-1547 ◽  
Author(s):  
Gulnara Sh. Duruskari ◽  
Ali N. Khalilov ◽  
Mehmet Akkurt ◽  
Gunay Z. Mammadova ◽  
Taras Chyrka ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Dimensional Network ◽  
Phenyl Rings ◽  
Thiazolidine Ring

In the cation of the title salt, C9H12N3S+·Br−, the thiazolidine ring adopts an envelope conformation with the C atom adjacent to the phenyl ring as the flap. In the crystal, N—H...Br hydrogen bonds link the components into a three-dimensional network. Weak π–π stacking interactions between the phenyl rings of adjacent cations also contribute to the molecular packing. A Hirshfeld surface analysis was conducted to quantify the contributions of the different intermolecular interactions and contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro-6-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

2016 ◽  
Vol 72 (5) ◽  
pp. 716-719 ◽  
Author(s):  
Nur Hafiq Hanif Hassan ◽  
Amzar Ahlami Abdullah ◽  
Suhana Arshad ◽  
Nuridayanti Che Khalib ◽  
Ibrahim Abdul Razak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Dimensional Network ◽  
Benzene Rings

In the title chalcone derivative, C16H11ClF2O2, the enone group adopts anEconformation. The dihedral angle between the benzene rings is 0.47 (9)° and an intramolecular C—H...F hydrogen bond closes anS(6) ring. In the crystal, molecules are linked into a three-dimensional network by C—H...O hydrogen bonds and aromatic π–π stacking interactions are also observed [centroid–centroid separation = 3.5629 (18) Å]. The intermolecular interactions in the crystal structure were quantified and analysed using Hirshfeld surface analysis.

scholarly journals m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (6) ◽  
pp. 776-779
Author(s):  
Afef Guesmi ◽  
Sofian Gatfaoui ◽  
Thierry Roisnel ◽  
Houda Marouani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Dimensional Network ◽  
Sulfate Crystal

The crystal structure of the title salt {systematic name: [1,3-phenylenebis(methylene)]bis(azanium) sulfate}, C8H14N22+·SO42−, consists of infinite (100) sheets of alternating organic and inorganic entities Them-xylylenediaminium cations are linked to the sulfate anions by N—H...O and asymmetric bifurcated N—H...(O,O) hydrogen bonds, generating a three-dimensional network. A weak C—H...O interaction also occurs. The Hirshfeld surface analysis and the two-dimensional fingerprint maps indicate that the packing is dominated by H...O/O...H and H...H contacts.

scholarly journals trans-Dichloridobis(dimethyl sulfoxide-κO)bis(4-fluorobenzyl-κC1)tin(IV): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (5) ◽  
pp. 667-672 ◽  
Author(s):  
Nur Adibah Binti Mohd Amin ◽  
Rusnah Syahila Duali Hussen ◽  
See Mun Lee ◽  
Nathan R. Halcovitch ◽  
Mukesh M. Jotani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dimethyl Sulfoxide ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Molecular Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Coordination Geometry ◽  
Π Interactions ◽  
Dimensional Network

The SnIVatom in the title diorganotin compound, [Sn(C7H6F)2Cl2(C2H6OS)2], is located on a centre of inversion, resulting in the C2Cl2O2donor set having an all-transdisposition of like atoms. The coordination geometry approximates an octahedron. The crystal features C—H...F, C—H...Cl and C—H...π interactions, giving rise to a three-dimensional network. The respective influences of the Cl...H/H...Cl and F...H/H...F contacts to the molecular packing are clearly evident from the analysis of the Hirshfeld surface.

scholarly journals Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide

2019 ◽  
Vol 75 (6) ◽  
pp. 717-720
Author(s):  
Angel D. Herrera-España ◽  
Jesús Aguilera-González ◽  
Gonzalo J. Mena-Rejón ◽  
Simón Hernández-Ortega ◽  
David Cáceres-Castillo
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

Two crystallographically independent molecules (A and B) are present in the asymmetric unit of the title compound, C11H9IN2OS, which differ mainly in the dihedral angle between the phenyl and thiazole rings [38.94 (16) and 32.12 (15)°, respectively]. In the crystal, the molecules form ...A...B...A...B... chains along the [001] and [010] directions through moderate N—H...O hydrogen bonds and C—H...π interactions, respectively. The overall three-dimensional network is formed by I...I and I...S interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...C/C...H (26.2%), H...H (20.9%), H...I/I...H (19.4%) and H...O/O...H (6.8%) interactions.

scholarly journals (E)-5-[1-Hydroxy-3-(3,4,5-trimethoxyphenyl)allylidene]-1,3-dimethylpyrimidine-2,4,6-trione: crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (8) ◽  
pp. 1197-1201
Author(s):  
Mónica Soto-Monsalve ◽  
Elkin L. Romero ◽  
Fabio Zuluaga ◽  
Manuel N. Chaur ◽  
Richard F. D'Vries
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Aromatic Rings ◽  
Compound C ◽  
Planar Conformation ◽  
Dimensional Network

In the title compound, C18H20N2O7, the dihedral angle between the aromatic rings is 7.28 (7)° and the almost planar conformation of the molecule is supported by an intramolecular O—H...O hydrogen bond, which closes an S(6) ring. In the crystal, weak C—H...O hydrogen bonds and aromatic π–π stacking link the molecules into a three-dimensional network. A Hirshfeld surface analysis showed that the major contribution to the intermolecular interactions are van der Waals interactions (H...H contacts), accounting for 48.4% of the surface.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3-cyanophenylboronic acid

2018 ◽  
Vol 74 (4) ◽  
pp. 441-444 ◽  
Author(s):  
A. Jaquelin Cárdenas-Valenzuela ◽  
Gerardo González-García ◽  
Ramón Zárraga- Nuñez ◽  
Herbert Höpfl ◽  
José J. Campos-Gaxiola ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean

In the title compound, C7H6BNO2, the mean plane of the –B(OH)2 group is twisted by 21.28 (6)° relative to the cyanophenyl ring mean plane. In the crystal, molecules are linked by O—H...O and O—H...N hydrogen bonds, forming chains propagating along the [101] direction. Offset π–π and B...π stacking interactions link the chains, forming a three-dimensional network. Hirshfeld surface analysis shows that van der Waals interactions constitute a further major contribution to the intermolecular interactions, with H...H contacts accounting for 25.8% of the surface.

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