scholarly journals Inversion dimers dominate the crystal packing in the structure of trimethyl citrate (trimethyl 2-hydroxypropane-1,2,3-tricarboxylate)

2018 ◽  
Vol 74 (9) ◽  
pp. 1362-1365
Author(s):  
Rami Y. Morjan ◽  
Said M. El-Kurdi ◽  
Jannat N. Azarah ◽  
Neda A. Eleiwa ◽  
Omar S. Abu-Teim ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Citric Acid ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Carboxyl Groups ◽  
Central Unit ◽  
Carboxylate Group ◽  
Dimensional Network ◽  
The Mean

Trimethyl citrate, C9H14O7 (systematic name: trimethyl 2-hydroxypropane-1,2,3-tricarboxylate), 2, was prepared by the esterification of citric acid and methanol in the presence of thionyl chloride at 273 K. The bond lengths and angles in 2 compare closely with those observed in citric acid. The C—C bonds adjacent to the terminal carboxyl groups are significantly shorter than those around the central C atom. The central carboxylate group and the hydroxy group occur in the normal planar arrangement with an r.m.s. deviation of 0.0171 Å from the mean plane involving all six atoms in the central unit. The crystal structure is almost completely dominated by the formation of inversion dimers through an O—H...O hydrogen bond, together with an extensive array of weaker C—H...O contacts. These generate a three-dimensional network structure with molecules stacked along the c-axis direction.

scholarly journals Crystal structure of 4,6-diamino-2-(methylsulfanyl)pyridine-3-carbonitrile

2015 ◽  
Vol 71 (3) ◽  
pp. o197-o198
Author(s):  
Shaaban K. Mohamed ◽  
Kyle S. Knight ◽  
Mehmet Akkurt ◽  
Bahgat R. M. Hussein ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Three Dimensional ◽  
Pyrimidine Derivative ◽  
Maximum Deviation ◽  
Amino Groups ◽  
Dimensional Network ◽  
The Mean

The title pyrimidine derivative, C7H8N4S, is essentially planar, with a maximum deviation of 0.029 (2) Å from the mean plane of the non-H atoms. In the crystal, molecules are linked by an intermolecular bifurcated N—H...N hydrogen bond between the cyano N atom and the two amino groups, an N—H...N hydrogen bond between the two amino groups and a weak C—H...π interaction, forming a three-dimensional network.

scholarly journals Sodium dipotassium citrate, NaK2C6H5O7

2016 ◽  
Vol 72 (3) ◽  
pp. 403-406 ◽  
Author(s):  
Alagappa Rammohan ◽  
James A. Kaduk
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Density Functional ◽  
Three Dimensional ◽  
Bond Valence ◽  
Carboxylate Group ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Dimensional Network ◽  
Bond Valence Sum

The crystal structure of sodium dipotassium citrate, Na+·2K+·C6H5O73−, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The Na+and one of the K+cations are six-coordinate, with bond-valence sums of 1.13 and 0.92 valence units, respectively, while another crystallographically independent K+cation is seven-coordinate with a bond-valence sum of 1.20. The [KO6] and [KO7] polyhedra share edges and corners to form layers perpendicular to thebaxis. The distorted [NaO6] octahedra share edges to form chains along theaaxis. The result is a three-dimensional network. The only O—H...O hydrogen bond is an intramolecular one between the hydroxy group and a terminal carboxylate group.

scholarly journals Crystal structure of 4-hydroxy-3-methoxybenzaldehyde 4-methylthiosemicarbazone methanol monosolvate

2015 ◽  
Vol 71 (5) ◽  
pp. o313-o314
Author(s):  
Adriano Bof de Oliveira ◽  
Johannes Beck ◽  
Christian Landvogt ◽  
Bárbara Regina Santos Feitosa
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Maximum Deviation ◽  
Aromatic Rings ◽  
Dimensional Network ◽  
The Mean

In the title solvate, C15H15N3O2S·CH3OH, the thiosemicarbazone molecule is approximately planar; the maximum deviation from the mean plane is 0.4659 (14) Å and the dihedral angle between the aromatic rings is 9.83 (8)°. This conformation is supported by an intramolecular N—H...N hydrogen bond. In the crystal, the thiosemicarbazone molecules are linked into dimers by pairs of N—H...S hydrogen bonds, thereby generatingR22(8) loops. The methanol solvent molecule bonds to the thiosemicarbazone molecule through a bifurcated O—H...(O,O) hydrogen bond and also accepts an O—H...O link from the thiosemicarbazone molecule. Together, these links generate a three-dimensional network.

scholarly journals Crystal structure of 2-amino-3-cyano-4-(4-methoxyphenyl)-4H-1-benzothieno[3,2-b]pyran

2015 ◽  
Vol 71 (12) ◽  
pp. o1043-o1044
Author(s):  
Mohamed Bakhouch ◽  
Mohamed El Yazidi ◽  
Abdelali Kerbal ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Three Dimensional ◽  
Ring System ◽  
Maximum Deviation ◽  
Pyran Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
The Mean

The three fused five- and six-membered rings in the title compound, C19H14N2O2S, are virtually coplanar, with the maximum deviation from the mean plane being 0.060 (1) Å. This benzothieno[3,2-b]pyran ring system is nearly perpendicular to the plane of the 4-methoxyphenyl ring, forming a dihedral angle of 83.65 (5)°. In the crystal, molecules are linked by pairs of N—H...N hydrogen bonds into inversion dimers. The dimeric units are further connected by an N—H...O hydrogen bond into a tape running along thebaxis. The tapes are linked together by C—H...N and π–π interactions [centroid–centroid distance = 3.7743 (8) Å], forming a three-dimensional network.

scholarly journals Crystal structure of N′-[4-(dimethylamino)benzylidene]furan-2-carbohydrazide monohydrate

2020 ◽  
Vol 76 (5) ◽  
pp. 660-663 ◽  
Author(s):  
Rokhaya Sylla-Gueye ◽  
Ibrahima Elhadji Thiam ◽  
James Orton ◽  
Simon Coles ◽  
Mohamed Gaye
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Furan Ring ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Water Hydrogen

The condensation of 2-furoic hydrazide and 4-dimethyl aminobenzaldehyde in ethanol yielded a yellow solid formulated as the title compound, C14H15N3O2·H2O. The crystal packing is stabilized by intermolecular O(water)—H...O,N(carbohydrazide) and N—H...O(water) hydrogen bonds, which form a two-dimensional network along the bc plane. Additional C—H...O interactions link the molecules into a three-dimensional network. The dihedral angle between the mean planes of the benzene and the furan ring is 34.47 (6)°. The carbohydrazide moiety, i.e., the C=N—N—C=O fragment and the benzene ring are almost coplanar, with an angle of 6.75 (9)° between their mean planes.

scholarly journals Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate

2016 ◽  
Vol 72 (5) ◽  
pp. 751-755 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Network Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Arsanilic Acid ◽  
Dimensional Network

In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H...O(anion) hydrogen bond, as well as through water O—H...O hydrogen bonds to brucinium and arsanilate ions as well as bridging water O-atom acceptors, giving an overall three-dimensional network structure.

scholarly journals 4-Nitroanilinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate

2013 ◽  
Vol 69 (11) ◽  
pp. o1609-o1609
Author(s):  
P. K. Sivakumar ◽  
M. Krishna Kumar ◽  
G. Chakkaravarthi ◽  
R. Mohan Kumar ◽  
R. Kanagadurai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Carboxyl Group ◽  
Hydrated Salt ◽  
Dimensional Network ◽  
Hydroxy Groups ◽  
Ring Motif

In the title hydrated salt, C6H7N2O2+·C7H5O6S−·H2O, the benzene ring of the cation makes a dihedral angle of 1.32 (19)° with the attached nitro group. In the anion, an intramolecular O—H...O hydrogen bond with anS(6) ring motif is formed between the carboxyl and hydroxy groups; the dihedral angle between the carboxyl group and the benzene ring is 8.76 (8)°. The crystal structure exhibits intermolecular N—H...O, O—H...O, C—H...O, and π–π [centroid–centroid distances = 3.6634 (9) and 3.7426 (9) Å] interactions to form a three-dimensional network.

scholarly journals Crystal structure of 4-{[(1H-1,2,4-triazol-1-yl)methyl]sulfanyl}phenol

2014 ◽  
Vol 70 (10) ◽  
pp. o1106-o1106
Author(s):  
Yong-Le Zhang ◽  
Chuang Zhang ◽  
Wei Guo ◽  
Jing Wang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Three Dimensional ◽  
Triazole Ring ◽  
Hydrogen Bond Interactions ◽  
Compound C ◽  
Dimensional Network

In the title compound, C9H9N3OS, the plane of the benzene ring forms a dihedral angle of 33.40 (5)° with that of the triazole group. In the crystal, molecules are linked by O—H...N hydrogen bonds involving the phenol –OH group and one of the unsubstituted N atoms of the triazole ring, resulting in chains along [010]. These chains are further extended into a layer parallel to (001) by weak C—H...N hydrogen-bond interactions. Aromatic π–π stacking [centroid–centroid separation = 3.556 (1) Å] between the triazole rings links the layers into a three-dimensional network.

scholarly journals Crystal structures of 2-aminopyridine citric acid salts: C5H7N2 +·C6H7O7 − and 3C5H7N2 +·C6H5O7 3−

2018 ◽  
Vol 74 (8) ◽  
pp. 1111-1116 ◽  
Author(s):  
Shet M. Prakash ◽  
S. Naveen ◽  
N. K. Lokanath ◽  
P. A. Suchetan ◽  
Ismail Warad
Keyword(s):  
Hydrogen Bond ◽  
Citric Acid ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Crystal Engineering ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Almost All

2-Aminopyridine and citric acid mixed in 1:1 and 3:1 ratios in ethanol yielded crystals of two 2-aminopyridinium citrate salts, viz. C5H7N2 +·C6H7O7 − (I) (systematic name: 2-aminopyridin-1-ium 3-carboxy-2-carboxymethyl-2-hydroxypropanoate), and 3C5H7N2 +·C6H5O7 3− (II) [systematic name: tris(2-aminopyridin-1-ium) 2-hydroxypropane-1,2,3-tricarboxylate]. The supramolecular synthons present are analysed and their effect upon the crystal packing is presented in the context of crystal engineering. Salt I is formed by the protonation of the pyridine N atom and deprotonation of the central carboxylic group of citric acid, while in II all three carboxylic groups of the acid are deprotonated and the charges are compensated for by three 2-aminopyridinium cations. In both structures, a complex supramolecular three-dimensional architecture is formed. In I, the supramolecular aggregation results from Namino—H...Oacid, Oacid...H—Oacid, Oalcohol—H...Oacid, Namino—H...Oalcohol, Npy—H...Oalcohol and Car—H...Oacid interactions. The molecular conformation of the citrate ion (CA3−) in II is stabilized by an intramolecular Oalcohol—H...Oacid hydrogen bond that encloses an S(6) ring motif. The complex three-dimensional structure of II features Namino—H...Oacid, Npy—H...Oacid and several Car—H...Oacid hydrogen bonds. In the crystal of I, the common charge-assisted 2-aminopyridinium–carboxylate heterosynthon exhibited in many 2-aminopyridinium carboxylates is not observed, instead chains of N—H...O hydrogen bonds and hetero O—H...O dimers are formed. In the crystal of II, the 2-aminopyridinium–carboxylate heterosynthon is sustained, while hetero O—H...O dimers are not observed. The crystal structures of both salts display a variety of hydrogen bonds as almost all of the hydrogen-bond donors and acceptors present are involved in hydrogen bonding.

scholarly journals Crystal structure of 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one

2015 ◽  
Vol 71 (1) ◽  
pp. o12-o13
Author(s):  
Sevim Türktekin Çelikesir ◽  
Mehmet Akkurt ◽  
Aliasghar Jarrahpour ◽  
Habib Allah Shafie ◽  
Ömer Çelik
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Compound C ◽  
Dimensional Network ◽  
Lactam Ring

In the title compound, C22H18N2O5, the central β-lactam ring (r.m.s. deviation = 0.002 Å) makes dihedral angles of 64.21 (14), 82.35 (12) and 20.66 (13)° with the phenyl ring and the nitro- and methoxybenzene rings, respectively. The molecular structure is stabilized by an intramolecular C—H...O hydrogen bond. In the crystal, molecules are linkedviaC—H...O hydrogen bonds, forming slabs lying parallel to (111). The slabs are linkedviaC—H...π interactions, forming a three-dimensional network.

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