scholarly journals Crystal structure of N,N,N′,N′-tetramethylethanediamine

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Tobias Schrimpf ◽  
Felix Otte ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Organolithium Chemistry ◽  
Amine Ligand

The title compound N,N,N′,N′-tetramethylethanediamine, C6H16N2, is a bidentate amine ligand commonly used in organolithium chemistry for deaggregation. Crystals were grown at 243 K from n-pentane solution. The complete molecule is generated by a crystallographic center of symmetry and the conformation of the diamine is antiperiplanar. To investigate the intermolecular interactions, a Hirshfeld surface analysis was performed. It showed that H...H (van der Waals) interactions dominate with a contact percentage of 92.3%.

scholarly journals Crystal structures of [(N,N-dimethylamino)methyl]ferrocene and (R p,R p)-bis{2-[(dimethylamino)methyl]ferrocenyl}dimethylsilane

2020 ◽  
Vol 76 (9) ◽  
pp. 1437-1441
Author(s):  
Anna Krupp ◽  
Jessica Wegge ◽  
Felix Otte ◽  
Johannes Kleinheider ◽  
Helene Wall ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Substitution Reaction ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Lithium Compound

The title compound [(N,N-dimethylamino)methyl]ferrocene, [Fe(C5H5)(C8H12N)], (1), is an interesting starting material for the synthesis of planar chiral 1,2-disubstituted ferrocenes, as demonstrated by the preparation of (R p,R p)-bis{2-[(dimethylamino)methyl]ferrocenyl}dimethylsilane, [Fe2(C5H5)2(C18H18N2Si)], (2), from the lithiated derivative of 1. The configuration of the lithium compound is unchanged after the substitution reaction and the chirality is preserved in space group P212121. In both compounds, the Cp rings adopt eclipsed conformations. Hirshfeld surface analysis was used to investigate the intermolecular interactions, and showed that H...H (van der Waals) interactions dominate in both structures with contact percentages of 83.9 and 88.4% for 1 and 2, respectively.

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 ◽  
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.

scholarly journals Crystal structure and halogen–hydrogen bonding of a Delépine reaction intermediate

2021 ◽  
Vol 77 (1) ◽  
pp. 1-4
Author(s):  
David Z. T. Mulrooney ◽  
Helge Müller-Bunz ◽  
Tony D. Keene
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Space Group ◽  
Molecular Salt

The reaction of 1,5-dibromopentane with urotropine results in crystals of the title molecular salt, 5-bromourotropinium bromide [systematic name: 1-(5-bromopentyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane bromide], C11H22BrN4 +·Br− (1), crystallizing in space group P21/n. The packing in compound 1 is directed mainly by H...H van der Waals interactions and C—H...Br hydrogen bonds, as revealed by Hirshfeld surface analysis. Comparison with literature examples of alkylurotropinium halides shows that the interactions in 1 are consistent with those in other bromides and simple chloride and iodide species.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-oxo-13-epi-manoyl oxide isolated from Sideritis perfoliata

2018 ◽  
Vol 74 (5) ◽  
pp. 713-717
Author(s):  
Ísmail Çelik ◽  
Zeliha Atioğlu ◽  
Huseyin Aksit ◽  
Ibrahim Demirtas ◽  
Ramazan Erenler ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
The Other ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Screw Axis ◽  
Compound C ◽  
Supramolecular Chains

The title compound, C20H32O2 (systematic name: 3-ethenyl-3,4a,7,7,10a-pentamethyldodecahydro-9H-benzo[f]chromen-9-one), was isolated from Sideritis perfoliata. In the crystal, molecules pack in helical supramolecular chains along the 21 screw axis running parallel to the a axis, bound by C—H...O hydrogen bonds. These chains are efficiently interlocked in the other two unit-cell directions via van der Waals interactions. Hirshfeld surface analysis shows that van der Waals interactions constitute the major contribution to the intermolecular interactions, with H...H contacts accounting for 86.0% of the surface.

scholarly journals Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-bromo-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

2018 ◽  
Vol 74 (8) ◽  
pp. 1063-1066 ◽  
Author(s):  
S. N. Sheshadri ◽  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
M. K. Veeraiah ◽  
Ching Kheng Quah ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Aromatic Rings ◽  
Compound C ◽  
Graph Set

In the molecule of the title compound, C17H14BrFO3, the aromatic rings are tilted with respect to the enone bridge by 13.63 (14) and 4.27 (15)°, and form a dihedral angle 17.91 (17)°. In the crystal, centrosymmetrically related molecules are linked by pairs of C—H...O hydrogen bonds into dimeric units, forming rings of R 2 2(14) graph-set motif. The dimers are further connected by weak C—H...O hydrogen interactions, forming layers parallel to (10\overline{1}). Hirshfeld surface analysis shows that van der Waals interactions constitute the major contribution to the intermolecular interactions, with H...H contacts accounting for 29.7% of the surface.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-{2,2-dichloro-1-[(E)-(4-fluorophenyl)diazenyl]ethenyl}-N,N-dimethylaniline

2020 ◽  
Vol 76 (6) ◽  
pp. 811-815 ◽  
Author(s):  
Kadriye Özkaraca ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Gulnar T. Suleymanova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Aromatic Rings ◽  
Compound C

In the title compound, C16H14Cl2FN3, the dihedral angle between the two aromatic rings is 64.12 (14)°. The crystal structure is stabilized by a short Cl...H contact, C—Cl...π and van der Waals interactions. The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H...H (33.3%), Cl...H/H...Cl (22.9%) and C...H/H...C (15.5%) interactions are the most important contributors towards the crystal packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2,2,2-trichloro-N,N-bis{[(1RS,4SR)-1,4-dihydro-1,4-epoxynaphthalen-1-yl]methyl}acetamide

2021 ◽  
Vol 77 (10) ◽  
pp. 1048-1053
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Gunay Z. Mammadova ◽  
Ajaya Bhattarai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Axis Direction ◽  
Π Interactions ◽  
Compound C

In the title compound, C24H18Cl3NO3, the tetrahydrofuran rings adopt envelope conformations. In the crystal, C—H...O hydrogen bonds connect molecules, generating layers parallel to the (001) plane. These layers are connected along the c-axis direction by C—H...π interactions. The packing is further stabilized by interlayer van der Waals and interhalogen interactions. The most important contributions to the surface contacts are from H...H (36.8%), Cl...H/H...Cl (26.6%), C...H/H...C (18.8%) and O...H/H...O (11.3%) interactions, as concluded from a Hirshfeld surface analysis.

scholarly journals Crystal structure and Hirshfeld surface analysis of (S)-N-methyl-1-phenylethan-1-aminium chloride

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Jan-Lukas Kirchhoff ◽  
Lukas Brieger ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Structural Features ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Separation Problem ◽  
Compound C ◽  
By Products

The title compound C9H14N+·Cl−, (1), can be synthesized starting from (S)-N-methyl-1-phenylethan-1-amine (2). Compound 2 upon addition of HCl·Et2O leads to crystallization of compound 1 as colorless blocks. The configuration of compound 1 is stable as well as preserved in space group P212121. Ammonium chlorides, like the title compound, are often observed as undesirable by-products in aminosilylation of chlorosilanes. Additionally, these by-products are usually soluble in selected organic solvents, which require difficult separation steps. Therefore, detailed studies on structural features and intermolecular interactions performed by Hirshfeld atom refinement (HAR) using NoSpherA2 [Kleemiss et al. (2021). Chem. Sci. 12, 1675–1692] and Hirshfeld surface analysis were used to address structural issues on that separation problem.

scholarly journals Crystal structure and Hirshfeld surface analysis study of (E)-1-(4-chlorophenyl)-N-(4-ferrocenylphenyl)methanimine

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Riham Sghyar ◽  
Oussama Moussaoui ◽  
Nada Kheira Sebbar ◽  
Younesse Ait Elmachkouri ◽  
Ezaddine Irrou ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Analysis Study ◽  
Title Molecule

The substituted cyclopentadienyl ring in the title molecule, [Fe(C5H5)(C18H13ClN)], is nearly coplanar with the phenyl-1-(4-chlorophenyl)methanimine substituent, with dihedral angles between the planes of the phenylene ring and the Cp and 4-(chlorophenyl)methanimine units of 7.87 (19) and 9.23 (10)°, respectively. The unsubstituted cyclopentadienyl ring is rotationally disordered, the occupancy ratio for the two orientations refined to a 0.666 (7)/0.334 (7) ratio. In the crystal, the molecules pack in `bilayers' parallel to the ab plane with the ferrocenyl groups on the outer faces and the substituents directed towards the regions between them. The ferrocenyl groups are linked by C—H...π(ring) interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (46.1%), H...C/C... H (35.4%) and H...Cl/Cl...H (13.8%) interactions. Thus C—H...π(ring) and van der Waals interactions are the dominant interactions in the crystal packing.

scholarly journals Crystal structure and Hirshfeld surface analysis of diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]malonate

2018 ◽  
Vol 74 (10) ◽  
pp. 1388-1391
Author(s):  
Sandeep Chandrashekharappa ◽  
Keshab M. Bairagi ◽  
Mahendra K. Mohan ◽  
Katharigatta N. Venugopala ◽  
Susanta K. Nayak
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Diethyl Malonate ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Π Interactions ◽  
Compound C ◽  
Graph Set

The title compound, C18H23FO5, was synthesized by reacting diethyl malonate with 1-(4-fluorophenyl)-3-methylbut-2-en-1-one. The molecule adopts a loose conformation stabilized by weak C—H...O and C—H...π interactions. In the crystal, the molecules are joined by C—H...O contacts into infinite chains along the b-axis direction with a C(6) graph-set motif. Hirshfeld surface analysis and fingerprint plots demonstrate the predominance of H...H, O...H and F...H intermolecular interactions in the crystal structure.

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