scholarly journals Crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray data

2017 ◽  
Vol 73 (3) ◽  
pp. 387-389
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Molecular Conformation ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
X Ray ◽  
Radiation Data ◽  
Lattice Water ◽  
Compound C ◽  
Dimensional Network ◽  
Medium Strength

The structure of the title compound, C21H40N4·2H2O, has been determined from synchrotron X-ray radiation data. The asymmetric unit comprises one 12-membered macropolycycle and two lattice water molecules. The macropolycycle contains two cyclohexane rings and one 1,3-diazacyclohexane ring, all in chair conformations. The C—N and C—C bond lengths are in the ranges 1.4526 (16)–1.4786 (17) and 1.517 (2)–1.5414 (17) Å, respectively. One intramolecular N—H...N hydrogen bond helps to stabilize the molecular conformation while medium-strength intermolecular N—H...O, O—H...N and O—H...O hydrogen bonds involving the lattice water molecules connect the components into a three-dimensional network.

scholarly journals 1-(4-Hydroxyphenyl)piperazine-1,4-diium tetrachloridocobalt(II) monohydrate

2014 ◽  
Vol 70 (2) ◽  
pp. m75-m75 ◽  
Author(s):  
Marwa Mghandef ◽  
Habib Boughzala
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Organic Cations ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Hybrid Compound ◽  
Organic Hybrid ◽  
Compound C ◽  
Dimensional Network

The asymmetric unit of the title inorganic–organic hybrid compound, (C10H16N2O)[CoCl4]·H2O, consists of a tetrahedral [CoCl4]2−anion, together with a [C10H18N2O]2+cation and a water molecule. Crystal cohesion is achieved through N—H...Cl, O—H...Cl and N—H...O hydrogen bonds between organic cations, inorganic anions and the water molecules, building up a three-dimensional network.

Two polymorphs ofN-(2-methoxyphenyl)-4-oxo-4H-chromone-3-carboxamide

2013 ◽  
Vol 69 (8) ◽  
pp. 927-933 ◽  
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
Fernanda Borges ◽  
Fernando Cagide
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Conformation ◽  
Three Dimensional ◽  
Amide Group ◽  
Monoclinic Space Group ◽  
Asymmetric Unit ◽  
Intramolecular Hydrogen Bonds ◽  
Compound C ◽  
Dimensional Network ◽  
Intramolecular Hydrogen

The title compound, C17H13NO4, crystallizes in two polymorphic forms, each with two molecules in the asymmetric unit and in the monoclinic space groupP21/c. All of the molecules have intramolecular hydrogen bonds involving the amide group. The amide N atoms act as donors to the carbonyl group of the pyrone and also to the methoxy group of the benzene ring. The carbonyl O atom of the amide group acts as an acceptor of the β and β′ C atoms belonging to the aromatic rings. These intramolecular hydrogen bonds have a profound effect on the molecular conformation. In one polymorph, the molecules in the asymmetric unit are linked to form dimers by weak C—H...O interactions. In the other, the molecules in the asymmetric unit are linked by a single weak C—H...O hydrogen bond. Two of these units are linked to form centrosymmetric tetramers by a second weak C—H...O interaction. Further interactions of this type link the molecules into chains, so forming a three-dimensional network. These interactions in both polymorphs are supplemented by π–π interactions between the chromone rings and between the chromone and methoxyphenyl rings.

scholarly journals Crystal structure of 3,14-dimethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.07,12]docosane tetrachloride tetrahydrate from synchrotron X-ray data

2018 ◽  
Vol 74 (8) ◽  
pp. 1039-1041
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Synchrotron Radiation ◽  
Three Dimensional ◽  
Water Molecules ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Dimensional Network

The crystal structure of the title salt, C20H44N4 4+·4Cl−·4H2O, has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at all four amine N atoms. The asymmetric unit contains one half-cation (completed by crystallographic inversion symmetry), two chloride anions and two water molecules. There are two molecules in the unit cell. The Cl− anions and hydrate molecules are involved in hydrogen bonding. The crystal structure is stabilized by intermolecular hydrogen bonds involving the macrocycle N—H groups and water O—H groups as donors and the O atoms of the water molecules and the Cl− anions as acceptors, giving rise to a three-dimensional network.

scholarly journals Crystal structure of 3,14-diethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.07,12]docosane tetrachloride tetrahydrate from synchrotron X-ray data

2021 ◽  
Vol 77 (2) ◽  
pp. 213-216
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Synchrotron Radiation ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Water Molecules ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Dimensional Network

The crystal structure of the hydrated title salt, C22H48N4 4+·4Cl−·4H2O (C22H48N4 = H4 L = 3,14-diethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.07,12]docosane), has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at all four amine N atoms. The asymmetric unit comprises one half of the macrocyclic cation (completed by crystallographic inversion symmetry), two chloride anions and two water molecules. The macrocyclic ring of the tetracation adopts an exodentate (3,4,3,4)-D conformation. The crystal structure is stabilized by intermolecular hydrogen bonds involving the macrocycle N—H groups and water O—H groups as donors, and the O atoms of the water molecules and chloride anions as acceptors, giving rise to a three-dimensional network.

scholarly journals 9-Phenyl-4,5-diaza-9H-fluoren-9-ol monohydrate

2012 ◽  
Vol 68 (6) ◽  
pp. o1817-o1817
Author(s):  
Guo-Jie Yin ◽  
Gang-Bin Yang ◽  
Shi-Min Wang
Keyword(s):  
Phenyl Ring ◽  
Organic Molecules ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Compound C ◽  
Dimensional Network

The title compound, C17H12N2O·H2O, was synthesized by the reaction of 4,5-diazafluoren-9-one with a Grignard reagent in ether (the reaction mixture being hydrolysed with saturated NH4Cl solution), and crystallizes with two organic molecules and two water molecules in the asymmetric unit. The 4,5-diazafluorene fragment is approximately planar, with r.m.s. deviations of 0.0448 and 0.0198 Å in the two molecules. The dihedral angles between the 4,5-diazafluorene planes and the phenyl ring are 80.49 (6) and 76.57 (7)°. The crystal packing features O—H...N and O—H...O hydrogen bonds involving the bridging solvent water molecules, which link the molecules into a three-dimensional network.

scholarly journals 9-Aminoacridinium bis(pyridine-2,6-dicarboxylato-κ3 O 2,N,O 6)ferrate(III) tetrahydrate

2012 ◽  
Vol 68 (6) ◽  
pp. m761-m762 ◽  
Author(s):  
Masoud Mirzaei ◽  
Hossein Eshtiagh-Hosseini ◽  
Ehsan Eydizadeh ◽  
Zakieh Yousefi ◽  
Krešimir Molčanov
Keyword(s):  
Water Clusters ◽  
Three Dimensional ◽  
Octahedral Geometry ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Anionic Complex ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Distorted Octahedral

The asymmetric unit of the title compound, (C13H11N2)[Fe(C7H3NO4)2]·4H2O, contains a 9-aminoacridinium cation, one anionic complex and four uncoordinated water molecules. In the anionic complex, the FeIII ion is six-coordinated by two almost perpendicular [dihedral angle = 88.78 (7)°] pyridine-2,6-dicarboxylate ligands in a distorted octahedral geometry. In the crystal, anions are connected into chains along [10-1] by weak C—H...O interactions, which create ten-membered hydrogen-bonded R 2 2(10) rings. These chains are linked by three-membered water clusters. The final three-dimensional network is constructed by numerous intermolecular O—H...O and N—H...O interactions.

scholarly journals 2,6-Dihydroxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate

2014 ◽  
Vol 70 (4) ◽  
pp. o388-o389
Author(s):  
Blanca A. Garcia-Grajeda ◽  
Herbert Höpfl ◽  
Jorge A. Guerrero-Alvarez ◽  
José J. Campos-Gaxiola ◽  
Adriana Cruz-Enríquez
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Water Molecules ◽  
Tetrahedral Coordination ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Boronic Esters ◽  
Acid Esters

The asymmetric unit of the title compound, C12H10BNO5·0.67H2O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water molecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B atoms from the boronate mean planes range from 0.456 (3) to 0.657 (3) Å. All of the B atoms have tetrahedral coordination environments, with B—O and B—C bond lengths of 1.446 (4)–1.539 (3) and 1.590 (5)–1.609 (5) Å, respectively. In the crystal, the ester and water molecules are linked into a three-dimensional network by a large number of O—H...O, N—H...O and C—H...O hydrogen bonds. The crystal packing is further accomplished by π–π interactions, with centroid–centroid distances of 3.621 (4)–3.787 (4) Å.

scholarly journals N-{2-[2-(5-Methyl-1H-pyrazol-3-yl)acetamido]phenyl}benzamide monohydrate

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Karim Chkirate ◽  
Joel T. Mague ◽  
Nada Kheira Sebbar ◽  
Younes Ouzidan ◽  
El Mokhtar Essassi
Keyword(s):  
Hydrogen Bond ◽  
Water Molecule ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Pyrazole Derivative ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Compound C ◽  
Dimensional Network

The asymmetric unit of the title compound, C19H18N4O2·H2O, comprises the U-shaped pyrazole derivative and a solvent water molecule. The molecular conformation is partly determined by an intramolecular N—H...O hydrogen bond. The crystal packing is directed by an extensive network of O—H...O, N—H...O, N—H...N and C—H...O hydrogen bonds together with C—H...π(ring) contacts that generate a three-dimensional network.

scholarly journals Crystal structure of bis[(oxalato-κ2O1,O2)(1,4,8,11-tetraazacyclotetradecane-κ4N)chromium(III)] dichromate octahydrate from synchrotron X-ray data

2017 ◽  
Vol 73 (3) ◽  
pp. 403-406 ◽  
Author(s):  
Dohyun Moon ◽  
Jong-Ha Choi
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Dimensional Network ◽  
Oxalate Ligand ◽  
Distorted Octahedral

The asymmetric unit of the title compound, [Cr(C2O4)(C10H24N4)]2[Cr2O7]·8H2O (C10H24N4= 1,4,8,11-tetraazacyclotetradecane, cyclam; C2O4= oxalate, ox) contains one [Cr(ox)(cyclam)]+cation, one half of a dichromate anion that lies about an inversion centre so that the bridging O atom is equally disordered over two positions, and four water molecules. The terminal O atoms of the dichromate anion are also disordered over two positions with a refined occupancy ratio 0.586 (6):0.414 (6). The CrIIIion is coordinated by the four N atoms of the cyclam ligand and one bidentate oxalato ligand in acisarrangement, resulting in a distorted octahedral geometry. The Cr—N(cyclam) bond lengths are in the range 2.069 (2)–2.086 (2) Å, while the average Cr—O(ox) bond length is 1.936 Å. The macrocyclic cyclam moiety adopts thecis-V conformation. The dichromate anion has a staggered conformation. The crystal structure is stabilized by intermolecular hydrogen bonds involving the cyclam N—H groups and water O—H groups as donors, and the O atoms of oxalate ligand, water molecules and the Cr2O72−anion as acceptors, giving rise to a three-dimensional network.

scholarly journals Crystal structures of 6-nitroquinazolin-4(3H)-one, 6-aminoquinazolin-4(3H)-one and 4-aminoquinazoline hemihydrochloride dihydrate

2021 ◽  
Vol 77 (10) ◽  
pp. 989-993
Author(s):  
Kambarali Turgunov ◽  
Mirjalol Ziyadullaev ◽  
Farkhod Khoshimov ◽  
Rikhsiboy Karimov ◽  
Burkhon Elmuradov
Keyword(s):  
Three Dimensional ◽  
Chloride Ion ◽  
Chloride Ions ◽  
Chloride Anion ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Amino Groups ◽  
X Ray ◽  
Dimensional Network ◽  
Hydrogen Bonded

The title compounds, 6-nitroquinazolin-4(3H)-one (C8H5N3O3; I), 6-aminoquinazolin-4(3H)-one (C8H7N3O; II) and 4-aminoquinazolin-1-ium chloride–4-aminoquinazoline–water (1/1/2), (C8H8N3 +·Cl−·C8H7N3·2H2O; III) were synthesized and their structures were determined by single-crystal X-ray analysis. In the crystals of I and II, the quinazoline molecules form hydrogen-bonded dimers via N—H...O interactions. The dimers are connected by weak intermolecular C—H...N and C—H...O hydrogen bonds, forming a layered structure in the case of I. In the crystal of II, N—H...N and C—H...O interactions link the dimers into a three-dimensional network structure. The asymmetric unit of III consists of two quinazoline molecules, one of which is protonated, a chloride ion, and two water molecules. The chloride anion and the water molecules form hydrogen-bonded chains consisting of fused five-membered rings. The protonated and unprotonated quinazolin molecules are linked to the chloride ions and water molecules of the chain by their amino groups.

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