Crystal structure of [Rh2(μ-OAc)2(μ-HNOCCF3)2(theophylline)2]•6H2O. Metal bonding to theophylline at the unexpected N(9) site due to the crystal packing effect and a review on intra-molecular interligand interactions affecting metal bonding properties of theophylline

2021 ◽  
pp. 132292
Author(s):  
Katsuyuki Aoki ◽  
Md Abdus Salam ◽  
Ning-Hai Hu ◽  
Kazutaka Murayama
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Metal Bonding ◽  
Bonding Properties ◽  
Packing Effect

Study on a Novel Structure of Zn Phenanthroline Malic Acid Hydrate, [Zn (C12H8N2)(C4H4O5)(H2O)](H2O)

2013 ◽  
Vol 739 ◽  
pp. 26-29
Author(s):  
Hai Xing Liu ◽  
Jing Zhong Xiao ◽  
Huan Mei Guo ◽  
Qing Hua Zhang ◽  
Zhang Xue Yu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Malic Acid ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
Acid Anion ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Novel Structure ◽  
Acid Hydrate

A novel Zn complex [Zn (C12H8N2)(C4H4O5)(H2O)](H2O) has been synthesized from a hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Zn atom is six-coordinated by two phenanthroline N atoms, three O atoms from malic acid anion and one O atom from water. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

4-(Bromomethyl)benzophenone

2007 ◽  
Vol 63 (3) ◽  
pp. o1188-o1189 ◽  
Author(s):  
Wei-Jian Xu ◽  
Yang-Ling Zang ◽  
Guo-Liang Wu ◽  
Sheng-Pei Su ◽  
De-Yue Qiu
Keyword(s):  
Crystal Structure ◽  
Carbon Tetrachloride ◽  
Dihedral Angle ◽  
Structure Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Crystal Structure Analysis ◽  
X Ray ◽  
Compound C ◽  
Phenyl Rings

The title compound, C14H11BrO, was synthesized by the reaction of 4-methylbenzophenone and bromine in carbon tetrachloride. X-ray crystal structure analysis reveals that the benzene and phenyl rings form a dihedral angle of 59.53 (6)°, and the crystal packing is stabilized by intermolecular C—H...π interactions.

Crystal structure of acetylxylan esterase from Caldanaerobacter subterraneus subsp. tengcongensis

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Kohei Sasamoto ◽  
Tomoki Himiyama ◽  
Kunihiko Moriyoshi ◽  
Takashi Ohmoto ◽  
Koichi Uegaki ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Cellulose Acetate ◽  
Electron Density ◽  
Active Site ◽  
Catalytic Domain ◽  
Crystal Packing ◽  
Signal Sequence ◽  
Industrial Applications ◽  
Side Chain ◽  
Active Site Conformation

The acetylxylan esterases (AXEs) classified into carbohydrate esterase family 4 (CE4) are metalloenzymes that catalyze the deacetylation of acetylated carbohydrates. AXE from Caldanaerobacter subterraneus subsp. tengcongensis (TTE0866), which belongs to CE4, is composed of three parts: a signal sequence (residues 1–22), an N-terminal region (NTR; residues 23–135) and a catalytic domain (residues 136–324). TTE0866 catalyzes the deacetylation of highly substituted cellulose acetate and is expected to be useful for industrial applications in the reuse of resources. In this study, the crystal structure of TTE0866 (residues 23–324) was successfully determined. The crystal diffracted to 1.9 Å resolution and belonged to space group I212121. The catalytic domain (residues 136–321) exhibited a (β/α)7-barrel topology. However, electron density was not observed for the NTR (residues 23–135). The crystal packing revealed the presence of an intermolecular space without observable electron density, indicating that the NTR occupies this space without a defined conformation or was truncated during the crystallization process. Although the active-site conformation of TTE0866 was found to be highly similar to those of other CE4 enzymes, the orientation of its Trp264 side chain near the active site was clearly distinct. The unique orientation of the Trp264 side chain formed a different-shaped cavity within TTE0866, which may contribute to its reactivity towards highly substituted cellulose acetate.

scholarly journals Crystal structure of a mononuclear RuIIcomplex with a back-to-back terpyridine ligand: [RuCl(bpy)(tpy–tpy)]+

2015 ◽  
Vol 71 (9) ◽  
pp. 1017-1021 ◽  
Author(s):  
Francisca N. Rein ◽  
Weizhong Chen ◽  
Brian L. Scott ◽  
Reginaldo C. Rocha
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Bidentate Ligand ◽  
Octahedral Geometry ◽  
Distorted Octahedral Geometry ◽  
Stacking Interactions ◽  
Bite Angle ◽  
Distorted Octahedral ◽  
The Mean

We report the structural characterization of [6′,6′′-bis(pyridin-2-yl)-2,2′:4′,4′′:2′′,2′′′-quaterpyridine](2,2′-bipyridine)chloridoruthenium(II) hexafluoridophosphate, [RuCl(C10H8N2)(C30H20N6)]PF6, which contains the bidentate ligand 2,2′-bipyridine (bpy) and the tridendate ligand 6′,6′′-bis(pyridin-2-yl)-2,2′:4′,4′′:2′′,2′′′-quaterpyridine (tpy–tpy). The [RuCl(bpy)(tpy–tpy)]+monocation has a distorted octahedral geometry at the central RuIIion due to the restricted bite angle [159.32 (16)°] of the tridendate ligand. The Ru-bound tpy and bpy moieties are nearly planar and essentially perpendicular to each other with a dihedral angle of 89.78 (11)° between the least-squares planes. The lengths of the two Ru—N bonds for bpy are 2.028 (4) and 2.075 (4) Å, with the shorter bond being opposite to Ru—Cl. For tpy–tpy, the mean Ru—N distance involving the outer N atomstransto each other is 2.053 (8) Å, whereas the length of the much shorter bond involving the central N atom is 1.936 (4) Å. The Ru—Cl distance is 2.3982 (16) Å. The free uncoordinated moiety of tpy–tpy adopts atrans,transconformation about the interannular C—C bonds, with adjacent pyridyl rings being only approximately coplanar. The crystal packing shows significant π–π stacking interactions based on tpy–tpy. The crystal structure reported here is the first for a tpy–tpy complex of ruthenium.

The search for formal electrostatic effects on molecular conformation and crystal packing: crystal structure of 2,2′′-disubstituted (HversusPPh2) 1,1′-(1,2-phenylene)bis(3-methyl-1H-imidazol-3-ium) bis(trifluoromethanesulfonate)

2016 ◽  
Vol 72 (3) ◽  
pp. 198-202
Author(s):  
Carine Duhayon ◽  
Yves Canac ◽  
Laurent Dubrulle ◽  
Carine Maaliki ◽  
Remi Chauvin
Keyword(s):  
Crystal Structure ◽  
Electrostatic Interactions ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Relative Orientation ◽  
Electron Delocalization ◽  
Electrostatic Effects ◽  
Conformational Freedom ◽  
The Stability ◽  
Bond Character

Electrostatic interactions between localized integral charges make the stability and structure of highly charged small and rigid organics intriguing. Can σ/π-electron delocalization compensate reduced conformational freedom by lowering the repulsion between identical charges? The crystal structure of the title salt, C14H16N42+·2CF3SO3−, (2), is described and compared with that of the 2,2′′-bis(diphenylphosphanyl) derivative, (4). The conformations of the dications and their interactions with neighbouring trifluoromethanesulfonate anions are first analyzed from the standpoint of formal electrostatic effects. Neither cation exhibits any geometrical strain induced by the intrinsic repulsion between the positive charges. In contrast, the relative orientation of the imidazolium rings [i.e. antifor (2) andsynfor (4)] is controlled by different configurations of the interactions with the closest trifluoromethanesulfonate anions. The long-range arrangement is also found to be specific: beyond the formal electrostatic packing, C—H...O and C—H...F contacts have no definite `hydrogen-bond' character but allow the delineation of layers, which are either pleated or flat in the packing of (2) or (4), respectively.

1-Benzoyl-3-(4-chlorophenyl)thiourea

2006 ◽  
Vol 62 (4) ◽  
pp. o1419-o1420 ◽  
Author(s):  
M. Khawar Rauf ◽  
Amin Badshah ◽  
Ulrich Flörke ◽  
Aamer Saeed
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Compound C

In the crystal structure of the title compound, C14H11ClN2OS, the dihedral angle between the two aromatic ring planes is 43.93 (6)°. The crystal packing shows dimers formed by intermolecular N—H...S hydrogen bonds which are stacked along [100].

scholarly journals Crystal structure of 2-(2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetonitrile

2015 ◽  
Vol 71 (10) ◽  
pp. o792-o793
Author(s):  
K. Priya ◽  
K. Saravanan ◽  
S. Kabilan ◽  
S. Selvanayagam
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Chair Conformation ◽  
Equatorial Orientation ◽  
Amino Group ◽  
Phenyl Rings

In the title 3-azabicyclononane derivative, C22H22N2, both the fused piperidine and cyclohexane rings adopt a chair conformation. The phenyl rings attached to the central azabicylononane fragment in an equatorial orientation are inclined to each other at 23.7 (1)°. The amino group is not involved in any hydrogen bonding, so the crystal packing is stabilized only by van der Waals forces.

scholarly journals Preparation of pyridine-3,4-diols, their crystal packing and their use as precursors for palladium-catalyzed cross-coupling reactions

2010 ◽  
Vol 6 ◽  
Author(s):  
Tilman Lechel ◽  
Irene Brüdgam ◽  
Hans-Ulrich Reissig
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Cross Coupling ◽  
Crystal Structure Analysis ◽  
Coupling Reactions ◽  
X Ray ◽  
Cross Coupling Reactions ◽  
Fluorescence Measurements ◽  
Subsequent Conversion ◽  
Palladium Catalyzed

A series of trifluoromethyl-substituted 3-alkoxypyridinol derivatives has been deprotected to furnish pyridine-3,4-diol derivatives in good yields. The X-ray crystal structure analysis proved that a 1:1 mixture of pyridine-3,4-diols and their pyridin-4-one tautomers exist in the solid state. Subsequent conversion into bis(perfluoroalkanesulfonate)s were smoothly achieved. The obtained compounds were used as substrates for palladium-catalyzed coupling reactions. Fluorescence measurements of the biscoupled products showed a maximum of emission in the violet region of the spectrum.

scholarly journals Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 2-(2,3-dihydro-1H-perimidin-2-yl)-6-methoxyphenol

2020 ◽  
Vol 76 (5) ◽  
pp. 605-610
Author(s):  
Ballo Daouda ◽  
Nanou Tiéba Tuo ◽  
Tuncer Hökelek ◽  
Kangah Niameke Jean-Baptiste ◽  
Kodjo Charles Guillaume ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Density Functional ◽  
Energy Gap ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Functional Theory ◽  
Compound C

The title compound, C18H16N2O2, consists of perimidine and methoxyphenol units, where the tricyclic perimidine unit contains a naphthalene ring system and a non-planar C4N2 ring adopting an envelope conformation with the NCN group hinged by 47.44 (7)° with respect to the best plane of the other five atoms. In the crystal, O—HPhnl...NPrmdn and N—HPrmdn...OPhnl (Phnl = phenol and Prmdn = perimidine) hydrogen bonds link the molecules into infinite chains along the b-axis direction. Weak C—H...π interactions may further stabilize the crystal structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (49.0%), H...C/C...H (35.8%) and H...O/O...H (12.0%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry indicates that in the crystal, the O—HPhnl...NPrmdn and N—HPrmdn...OPhnl hydrogen-bond energies are 58.4 and 38.0 kJ mol−1, respectively. Density functional theory (DFT) optimized structures at the B3LYP/ 6–311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

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