scholarly journals Crystal structure of (2′,3,6′-trichlorobiphenyl-2-yl)boronic acid tetrahydrofuran monosolvate

2015 ◽  
Vol 71 (12) ◽  
pp. 1471-1474 ◽  
Author(s):  
Krzysztof Durka ◽  
Tomasz Kliś ◽  
Janusz Serwatowski
Keyword(s):  
Boronic Acid ◽  
Halogen Bond ◽  
Solvent Molecule ◽  
Halogen Bonding ◽  
Acid Group ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Phenyl Rings ◽  
Hydroxy Groups ◽  
Centrosymmetric Dimers

The title compound, C12H8BCl3O2·C4H8O, crystallizes as a tetrahydrofuran monosolvate. The boronic acid group adopts asyn–anticonformation and is significantly twisted along the carbon–boron bond by 69.2 (1)°, due to considerable steric hindrance from the 2′,6′-dichlorophenyl group that is locatedorthoto the boronic acid substituent. The phenyl rings of the biphenyl are almost perpendicular to one another, with a dihedral angle of 87.9 (1)° between them. In the crystal, adjacent molecules are linkedviaO—H...O interactions to form centrosymmetric dimers withR22(8) motifs, which have recently been shown to be energetically very favourable. The hydroxy groups are in ananticonformation and are also engaged in hydrogen-bonding interactions with the O atom of the tetrahydrofuran solvent molecule. Cl...Cl halogen-bonding interactions [Cl...Cl = 3.464 (1) Å] link neigbouring dimers into chains running along [010]. Further aggregation occurs due to an additional Cl...Cl halogen bond [Cl...Cl = 3.387 (1) Å].

scholarly journals Crystal structure of (2-benzyloxypyrimidin-5-yl)boronic acid

2014 ◽  
Vol 70 (12) ◽  
pp. o1259-o1260
Author(s):  
Krzysztof Durka ◽  
Tomasz Kliś ◽  
Janusz Serwatowski
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Boronic Acid ◽  
Acid Group ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Hydroxy Groups ◽  
Centrosymmetric Dimers

The boronic acid group in the title compound, C11H11BN2O3, adopts asyn–anticonformation and is almost coplanar with the aromatic rings , making a dihedralangle of 3.8 (2)°. In the crystal, adjacent molecules are linkedviapairs of O—H...O interactions, forming centrosymmetric dimers with anR22(8) motif, which have recently been shown to be energetically very favorable (Durkaet al., 2012, 2014). The hydroxy groups in ananticonformation are engaged in lateral hydrogen-bonding interactions with N atoms from neighbouring molecules, leading to the formation of chains along [001]. O...B [3.136 (2) Å] and C(π)...B [3.393 (2) Å] stacking interactions in turn link parallel chains of centrosymmetric dimers into layers parallel to (010).

scholarly journals (4-Carboxybenzyl)triphenylphosphonium hexafluoridophosphate tetrahydrofuran monosolvate

IUCrData ◽  
2019 ◽  
Vol 4 (11) ◽  
Author(s):  
Joseph R. Traver ◽  
Gary L. Guillet ◽  
Patrick C. Hillesheim
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Oxygen Atom ◽  
Solvent Molecule ◽  
Acid Group ◽  
Asymmetric Unit ◽  
Carboxylic Acid Group ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Phenyl Rings

The title compound, C26H22O2P+·PF6 −·C4H7O, crystallizes as a cation-anion pair with a single solvent molecule in the asymmetric unit. Hydrogen bonding occurs between the carboxylic acid group on the cation and the oxygen atom of the solvent molecule. Longer hydrogen-bonding interactions are observed between fluorine atoms of the anion and H atoms on the phenyl rings of the cation.

scholarly journals 2-(2-Hydroxyethylamino)-3-phenyl-1-benzofuro[3,2-d]pyrimidin-4(3H)-one dichloromethane hemisolvate

2009 ◽  
Vol 65 (6) ◽  
pp. o1330-o1330
Author(s):  
Zheng-Hong Zhang ◽  
Xiao-Ling Liu ◽  
Long-Ju Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Solvent Molecule ◽  
Maximum Deviation ◽  
Special Position ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Fused Ring ◽  
Phenyl Rings

In the title compound, C18H15N3O3·0.5CH2Cl2, the fused ring benzofuro[2,3-d]pyrimidine system is essentially planar [maximum deviation 0.029 (1) Å]. The planes of the pyrimidinone and phenyl rings are nearly perpendicular [dihedral angle = 87.50 (14)°]. The packing of the molecules in the crystal structure is governed mainly by intermolecular O—H...O and N—H...O hydrogen-bonding interactions and intermolecular π–π interactions between benzofuro[3,2-d]pyrimidine units [the interplanar distances areca3.4 and 3.5 Å, and the distances between adjacent ring centroids are in the range 3.64 (1)–3.76 (1) Å]. The dichloromethane solvent molecule lies on a special position.

scholarly journals (Z)-1-[(2E)-3,4-Diphenyl-2,3-dihydro-1,3-thiazol-2-ylidene]-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinium bromide including an unknown solvate

2014 ◽  
Vol 70 (6) ◽  
pp. o647-o648
Author(s):  
Joel T. Mague ◽  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Alaa A. Hassan ◽  
Mustafa R. Albayati
Keyword(s):  
Solvent Molecule ◽  
Small Region ◽  
Dihedral Angles ◽  
Acta Cryst ◽  
Face To Face ◽  
Related Data ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Phenyl Rings ◽  
C And N

In the title compound, C23H20N3OS+·Br−, the dihydrothiazole ring (r.m.s. deviation = 0.015 Å) is twisted with respect to each of the C- and N-bound phenyl rings and the hydroxybenzene ring, making dihedral angles of 76.0 (2), 71.2 (2) and 9.8 (2)°, respectively. In the crystal, inversion-related molecules are linked by association of the bromide ions with the cationsviaN—H...Br and O—H...Br hydrogen-bonding interactions. These molecules run in channels parallel to theaaxis through face-to-face π–π stacking interactions between the hydroxybenzene rings [centroid–centroid distances = 3.785 (3) Å] which, in turn, are connected into layers parallel to (110) by weak C—H...π interactions. A small region of electron density well removed from the main molecule and appearing disordered over a center of symmetry was removed withPLATONSQUEEZE [Spek (2009).Acta Cryst.D65, 148–15] following unsuccessful attempts to model it as plausible solvent molecule. The nature of the solvent was not known and hence, this is not taken into account when calculatingMrand related data.

(E)-4-[3-Ethoxy-4-(2-phenoxyethoxy)benzylideneamino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one

2006 ◽  
Vol 62 (7) ◽  
pp. o2963-o2964
Author(s):  
Wen-Jun Zhang ◽  
Zhong-Yu Duan ◽  
Xin Zhao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Ring Plane ◽  
Compound C ◽  
Phenyl Rings ◽  
Centrosymmetric Dimers

The title compound, C28H29N3O4, was prepared by the reaction of 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one and 3-ethoxy-4-(2-phenoxyethoxy)benzaldehyde. The vanillin group makes dihedral angles of 73.08 (8) and 66.54 (6)° with the planes of the two terminal phenyl rings, and an angle of 30.49 (6)° with the pyrazolone ring plane. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonds that form centrosymmetric dimers.

scholarly journals (E)-tert-Butyl 2-(5-{[4-(dimethylamino)phenyl]diazenyl}-2,6-dioxo-1H-pyrimidin-3-yl)acetate dichloromethane monosolvate

2014 ◽  
Vol 70 (5) ◽  
pp. o556-o557
Author(s):  
Robert H. E. Hudson ◽  
Mohamed E. Moustafa ◽  
Paul D. Boyle
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Solvent Molecule ◽  
Tert Butyl ◽  
Compound C ◽  
Phenyl Rings ◽  
Graph Set ◽  
Short Contacts

In the title compound, C18H23N5O4·CH2Cl2, the dichloromethane solvent molecule is disordered over two sets of sites in a 0.630 (13):0.370 (13) ratio. The dihedral angle between the uracil and phenyl rings is 30.2 (1)°. In the crystal, the principal interactions are N—H...O hydrogen bonds, which link uracil units across centres of symmetry, forming eight-membered rings with anR22(8) graph-set motif. The structure also displays C—H...O and C—H...Cl hydrogen bonds. Intramolecular C—H...O short contacts are also observed.

scholarly journals (E)-N′-Hydroxy-1,3-diphenyl-4,5-dihydro-1H-pyrazole-5-carboximidamide

2012 ◽  
Vol 68 (6) ◽  
pp. o1661-o1662 ◽  
Author(s):  
Chandra ◽  
N. Srikantamurthy ◽  
K. B. Umesha ◽  
S. Jeyaseelan ◽  
M. Mahendra
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Pyrazole Ring ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings ◽  
Phenyl Rings ◽  
A Chain ◽  
Centrosymmetric Dimers

In the molecule of the title compound, C16H16N4O, the pyrazole ring makes dihedral angles of 8.52 (13) and 9.26 (12)° with the phenyl rings. The dihedral angle between the benzene rings is 1.86 (13)°. In the crystal, molecules are linked into centrosymmetric dimers via pairs of O—H...N hydrogen bonds. Weak N—H...N interactions connect the dimers into a chain along the [100] direction. The pyrazole ring adopts a highly flattened envelope conformation.

scholarly journals Crystal structure of 3-benzamido-1-(4-nitrobenzyl)quinolinium trifluoromethanesulfonate

2016 ◽  
Vol 72 (5) ◽  
pp. 747-750
Author(s):  
Mariana Nicolas-Gomez ◽  
Iván J. Bazany-Rodríguez ◽  
Eduardo Plata-Vargas ◽  
Simón Hernández-Ortega ◽  
Alejandro Dorazco-González
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Organic Cations ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Group Interactions ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Phenyl Rings ◽  
Supramolecular Chains

In the title compound, C23H18N3O3+·CF3SO3−, the asymmetric unit contains two crystallographically independent organic cations with similar conformations. Each cation shows a moderate distortion between the planes of the amide groups and the quinolinium rings with dihedral angles of 14.90 (2) and 31.66 (2)°. The quinolinium and phenyl rings are slightly twisted with respect to each other at dihedral angles of 6.99 (4) and 8.54 (4)°. The trifluoromethanesulfonate anions are linked to the organic cationsviaN—H...O hydrogen-bonding interactions involving the NH amide groups. In the crystal, the organic cations are linked by weak C—H...O(nitro group) interactions into supramolecular chains propagating along theb-axis direction.

scholarly journals Crystal structure of 5,15-dihexyl-5,15-dihydrobenzo[2,1-b:4,3-c′]dicarbazole hexane 0.375-solvate

2018 ◽  
Vol 74 (11) ◽  
pp. 1605-1608
Author(s):  
Dingchao Zhang ◽  
Longqiang Shi ◽  
Zhi Liu ◽  
Li Li ◽  
Zhenhao Hu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solvent Molecule ◽  
Dihedral Angles ◽  
Monoclinic Space Group ◽  
Positional Disorder ◽  
Left Handed ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
The Right

The title compound, C38H40N2·0.375C6H14, crystallizes in the monoclinic space group P21/c and has a host–guest structure with the helicene molecules forming a porous structure and molecules of hexane inserted into the holes. The dihedral angles between the two carbazole sections of the right- and left-handed helicenes are 27.44 (3) and 25.63 (3)°, respectively. There are no classical π–π interactions or hydrogen-bonding interactions present between adjacent molecules in the crystal structure. The hexane solvent molecule shows positional disorder.

scholarly journals 2,3,5-Triphenyl-2H-tetrazol-3-ium bromide ethanol monosolvate

2012 ◽  
Vol 68 (8) ◽  
pp. o2566-o2566
Author(s):  
Hoong-Kun Fun ◽  
Tze Shyang Chia ◽  
Gamal A. E. Mostafa ◽  
Mohamed M. Hefnawy ◽  
Hatem A. Abdel-Aziz
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Solvent Molecule ◽  
Infinite Chain ◽  
Tetrazole Ring ◽  
Dihedral Angles ◽  
Component Ratio ◽  
Compound C ◽  
Phenyl Rings

In the title compound, C19H15N4+·Br−·C2H5OH, the tetrazole ring makes dihedral angles of 57.44 (9), 50.92 (9) and 4.65 (8)° with the attached phenyl rings. In the crystal, the cation and the anion are linked to each other by intermolecular C—H...Br hydrogen bonds into an infinite chain along thebaxis. The anion and the ethanol solvent molecule are linked by an O—H...Br hydrogen bond. The crystal studied was an inversion twin with a refined component ratio of 0.632 (5):0.368 (5).

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