Komplexe mit substituierten 2,5-Dihydroxy-p-benzochinonen: Die Schichtverbindung Ca[C6(i-C3H7)2O4H]2·2/3H2O / Complexes with Substituted 2,5-Dihydroxy-p-benzoquinones: The Layer Compound Ca[C6(i-C3H7)2O4H]2·2/3H2O

1988 ◽  
Vol 43 (6) ◽  
pp. 733-738 ◽  
Author(s):  
Christian Robl ◽  
George M. Sheldrick
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Coordination Polyhedron ◽  
Intermolecular Hydrogen Bond ◽  
Intramolecular Hydrogen Bonding ◽  
The Other ◽  
Layer Compound ◽  
The Mean ◽  
Monodentate Ligands ◽  
Intramolecular Hydrogen

Abstract Dark, hydrophobic single crystals of Ca[C6(i-C3H7)2O4H]2·2/3H2O were grown in aqueous silica gel. Infinite layers parallel to (001) formed by Ca2+ and [C6(i-C3H7)2O4H]- are the main feature of the crystal structure. Ca2+ is coordinated in two different manners. Ca(1) has CN7: the coordination polyhedron is a slightly distorted capped trigonal antiprism made up by one water molecule and six oxygen atoms (O(1), O(2)) of the anions which chelate Ca(1). The mean Ca(1)-O distance is 238.9 pm. The coordination polyhedron of Ca(2) is a distorted octahedron formed by six anions acting as monodentate ligands via O(3): Ca(2)-O(3) 227.3 pm. In one half of the [C6(/-C3H7)204H] anion the bonding geometry resembles that of the corresponding dianions, but in the other half the bond lengths are very similar to those observed in free 2,5-dihydroxy-p-benzoquinones. The remaining H atom of the anion is involved in strong intramolecular hydrogen bonding as well as in an intermolecular hydrogen bond.

scholarly journals Crystal structure of 1-amino-2-oxo-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]pyridine-3-carbonitrile

2016 ◽  
Vol 72 (9) ◽  
pp. 1239-1241 ◽  
Author(s):  
Galal H. Elgemeie ◽  
Peter G. Jones
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Title Compound ◽  
Intermolecular Hydrogen Bond ◽  
Membered Ring ◽  
The Other ◽  
Double Layers ◽  
Compound C ◽  
Intramolecular Hydrogen

In the title compound, C11H13N3O, the seven-membered ring adopts a conformation such that the three atoms not involved in the aromatic plane lie on the same side of that plane. One hydrazinic H atom forms an intramolecular hydrogen bond to the O atom; the other forms a classical intermolecular hydrogen bond N—H...O, which combines with a `weak' Har...O interaction to build up double layers of molecules parallel to thebcplane.

Intramolecular hydrogen bonds: common motifs, probabilities of formation and implications for supramolecular organization

2000 ◽  
Vol 56 (5) ◽  
pp. 849-856 ◽  
Author(s):  
Clair Bilton ◽  
Frank H. Allen ◽  
Gregory P. Shields ◽  
Judith A. K. Howard
Keyword(s):  
Hydrogen Bond ◽  
Bond Formation ◽  
Intermolecular Hydrogen Bond ◽  
The Other ◽  
Supramolecular Organization ◽  
Intermolecular Bond ◽  
Hydrogen Bond Formation ◽  
Ability To Act ◽  
Structural Database ◽  
Intramolecular Hydrogen

A systematic survey of the Cambridge Structural Database (CSD) has identified all intramolecular hydrogen-bonded ring motifs comprising less than 20 atoms with N and O donors and acceptors. The probabilities of formation Pm of the 50 most common motifs, which chiefly comprise five- and six-membered rings, have been derived by considering the number of intramolecular motifs which could possibly form. The most probable motifs (Pm > 85%) are planar conjugated six-membered rings with a propensity for resonance-assisted hydrogen bonding and these form the shortest contacts, whilst saturated six-membered rings typically have Pm < 10%. The influence of intramolecular-motif formation on intermolecular hydrogen-bond formation has been assessed for a planar conjugated model substructure, showing that a donor-H is considerably less likely to form an intermolecular bond if it forms an intramolecular one. On the other hand, the involvement of a carbonyl acceptor in an intramolecular bond does not significantly affect its ability to act as an intermolecular acceptor and thus carbonyl acceptors display a substantially higher inclination for bifurcation if one hydrogen bond is intramolecular.

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

2015 ◽  
Vol 71 (8) ◽  
pp. o619-o620
Author(s):  
Mohamed Bakhouch ◽  
Asmae Mahfoud ◽  
Mohamed El Yazidi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Ring System ◽  
The Other ◽  
Bond Forming ◽  
Compound C ◽  
Fused Ring ◽  
The Mean ◽  
Fused Ring System ◽  
Ring Motif

The title compound, C20H16ClNO3S, is built up from three fused rings, one five- and two six-membered rings, linked to a 3-ethoxycarbonyl group and to a 4-chlorophenyl ring. The hydropyran ring has a flattened envelope conformation, with the C atom substituted by the 4-chlorophenyl ring as the flap (displaced by 0.077 (2) Å from the plane through the other atoms). The fused three-ring system is quasi-planar (r.m.s. deviation = 0.057 Å), with the largest deviation from the mean plane being 0.106 (1) Å for the C atom substituted by the 4-chlorophenyl ring. The 4-chlorophenyl ring is approximately perpendicular to the mean plane of the fused ring system, as indicated by the dihedral angle of 77.32 (6)° between their mean planes. There is an intramolecular N—H...O hydrogen bond forming anS(6) ring motif. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with anR22(12) ring motif. There are also short intermolecular Cl...O interactions present [3.1226 (12) Å] between neighbouring molecules.

scholarly journals Crystal structure of tris(3-methyl-1H-pyrazol-1-yl)methane

2015 ◽  
Vol 71 (11) ◽  
pp. o816-o816 ◽  
Author(s):  
Margaret A. Goodman ◽  
M. Scott Goodman ◽  
Alexander Y. Nazarenko ◽  
Ealin N. Patel
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Intermolecular Interactions ◽  
Molecular Crystal ◽  
The Other ◽  
Intramolecular Contact ◽  
Nitrogen Donor ◽  
The Mean ◽  
Title Molecule

The title molecule, C13H16N6, crystallizes from hexane as a molecular crystal with no strong intermolecular interactions (the shortest C—H...N contact is longer than 3.38 Å). A relatively short intramolecular contact (3.09 Å) has a C—H...N angle of 118° which is quite small to be still considered a hydrogen bond. The three pyrazole rings form a propeller-like motif, with one methylpyrazole unit almost perpendicular to the mean plane of the three rings [82.20 (6)°]. The other two methylpyrazole units, with nitrogen donor atoms oriented in opposite directions, are oriented at 67.26 (6) and 72.53 (6)° to the mean plane.

scholarly journals Crystal structure of bis{(S)-1-[2-(diphenylphosphanyl)ferrocenyl]-(R)-ethyl}ammonium bromide dichloromethane monosolvate

2017 ◽  
Vol 73 (2) ◽  
pp. 152-154
Author(s):  
Afrooz Zirakzadeh ◽  
Berthold Stöger ◽  
Karl Kirchner
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
The Other ◽  
Ammonium Bromide ◽  
X Ray Diffraction ◽  
Interplanar Angle ◽  
X Ray ◽  
The Mean ◽  
Protonated Ligand

During the synthesis of an FeBr2complex with the PNP ligand (R,R,SFc,SFc)-[Fe2(C5H5)2(C38H35NP2)] (1), single crystals of the dichloromethane monosolvate of the Br−salt of the protonated ligand1H+were obtained serendipitously,i.e.[Fe2(C5H5)2(C38H36NP2)]Br·CH2Cl2. The crystal structure of1H·Br·CH2Cl2was determined by single-crystal X-ray diffraction. The mean bond lengths in the ferrocene units are Fe—C = 2.049 (3) Å and C—C = 1.422 (4) Å within the cyclopentadienyl rings. The mean C—N bond length is 1.523 (4) Å. The interplanar angle between the two connected cyclopentadienyl rings is 49.2 (2)°. One ferrocene moiety adopts a staggered conformation, whereas the other is between staggered and eclipsed. The Br−ions and the CH2Cl2molecules are located in channels extending along <100>. One ammonium H atom forms a hydrogen bond with the Br−ion [H...Br = 2.32 (4) Å and C—H...Br = 172 (3)°]. The second ammonium H atom is not involved in hydrogen bonding.

scholarly journals Crystal structure of (E)-9-({[4-(diethylamino)phenyl]imino}methyl)-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-8-ol

2017 ◽  
Vol 73 (1) ◽  
pp. 38-40 ◽  
Author(s):  
Md. Serajul Haque Faizi ◽  
Musheer Ahmad ◽  
Anatoly A. Kapshuk ◽  
Irina A. Golenya
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Condensation Reaction ◽  
The Other ◽  
Boat Conformation ◽  
Aromatic Rings ◽  
Compound C ◽  
Intramolecular Hydrogen ◽  
Ring Motif

The title compound, C23H29N3O, was synthesized from the condensation reaction of 8-hydroxyjulolidine-9-carbaldehyde andN,N-diethyl-p-phenylenediamine. The hydroxy group forms a intramolecular hydrogen bond to the imine N atom and generates anS(6) ring motif. The conformation about the C=N bond isE, and the aromatic ring of the julolidine moiety is inclined to the benzene ring by 3.74 (14)°. One of the fused non-aromatic rings of the julolidine moiety adopts an envelope conformation and the other has a screw-boat conformation. In the crystal, molecules are linked by C—H...π interactions involving the aromatic julolidine ring, forming slabs parallel to thebcplane. The tricyclic fragment of the julolidine ring and the azomethine C=N bond are disordered over two sets of sites with a refined occupancy ratio of 0.773 (3):0.227 (3).

scholarly journals Crystal structure of ethyl 2-(3-amino-5-oxo-2-tosyl-2,5-dihydro-1H-pyrazol-1-yl)acetate

2021 ◽  
Vol 77 (6) ◽  
pp. 615-617
Author(s):  
Nadia H. Metwally ◽  
Galal H. Elgemeie ◽  
Peter G. Jones
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Layer Structure ◽  
Membered Ring ◽  
The Other ◽  
Amino Group ◽  
Intermolecular Hydrogen Bonds ◽  
Compound C ◽  
Intramolecular Hydrogen

In the title compound, C14H17N3O5S, the five-membered ring is essentially planar. The substituents at the nitrogen atoms subtend a C—N—N—S torsion angle of −95.52 (6)°. The amino group forms an intramolecular hydrogen bond to a sulfonyl oxygen atom; two intermolecular hydrogen bonds from the amino group, to the other S=O group and to the oxo substituent, form a layer structure parallel to the ab plane. The structure determination confirms that the title compound is N- rather than O-alkylated.

scholarly journals Crystal structure of 2-pentyloxybenzamide

2014 ◽  
Vol 70 (10) ◽  
pp. 231-234
Author(s):  
Bernhard Bugenhagen ◽  
Yosef Al Jasem ◽  
Thies Thiemann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Amide Group ◽  
The Other ◽  
Dihedral Angles ◽  
Framework Structure ◽  
The Mean ◽  
Title Molecule

In the title molecule, C12H17NO2, the amide NH2group is oriented toward the pentyloxy substituent and an intramolecular N—H...O hydrogen bond is formed with the pentyloxy O atom. The benzene ring forms dihedral angles of 2.93 (2) and 5.60 (2)° with the amide group and the pentyloxy group mean planes, respectively. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with their molecular planes parallel, but at an offset of 0.45 (1) Å to each other. These dimers are ordered into two types of symmetry-related columns extended along theaaxis, with the mean plane of one set of dimers in a column approximately parallel to (121) and the other in a column approximately parallel to (1-21). The two planes form a dihedral angle of 85.31 (2)°, and are linkedviaC—H...O hydrogen bonds and C—H...π interactions, forming a three-dimensional framework structure.

scholarly journals Crystal structure of (+)-methyl (E)-3-[(2S,4S,5R)-2-amino-5-hydroxymethyl-2-trichloromethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate

2016 ◽  
Vol 72 (3) ◽  
pp. 343-346 ◽  
Author(s):  
Takeshi Oishi ◽  
Daichi Yasushima ◽  
Kihiro Yuasa ◽  
Takaaki Sato ◽  
Noritaka Chida
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Amino Groups ◽  
Disordered Structure ◽  
Compound C ◽  
Sheet Structure ◽  
The Mean ◽  
Intramolecular Hydrogen

In the title compound, C10H14Cl3NO5, the five-membered dioxolane ring adopts an envelope conformation. The C atom at the flap, which is bonded to the hydroxymethyl substituent, deviates from the mean plane of other ring atoms by 0.357 (5) Å. There are two intramolecular hydrogen bonds (O—H...N and N—H...O) between the hydroxy and amino groups, so that O- and N-bound H atoms involved in these hydrogen bonds are each disordered with equal occupancies of 0.50. The methyl 2-methylprop-2-enoate substituent also shows a disordered structure over two sets of sites with refined occupancies of 0.482 (5) and 0.518 (5). In the crystal, molecules are connected into a dimer by an O—H...O hydrogen bond. The dimers are further linked by N—H...O, C—H...N and C—H...O interactions, extending a sheet structure parallel to (\overline{1}01).

2-Hydroxy-7-iodocyclohepta-2,4,6-trien-1-one

2007 ◽  
Vol 63 (3) ◽  
pp. o1297-o1299 ◽  
Author(s):  
Kanji Kubo ◽  
Taisuke Matsumoto ◽  
Akira Mori
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Title Compound ◽  
Crystalline State ◽  
Intermolecular Hydrogen Bond ◽  
The Other ◽  
Intramolecular Hydrogen

The title compound, also known as 7-iodotropolone, C7H5IO2, exists in the crystalline state as the 2-hydroxy-7-iodocyclohepta-2,4,6-trien-1-one tautomer and not as 2-hydroxy-3-iodocyclohepta-2,4,6-trien-1-one. There is a bifurcated O—H...O bond with two acceptor O atoms. One of these acceptors is involved in an intramolecular hydrogen bond, and the other in an intermolecular hydrogen bond. There is also a C—H...O interaction in the structure. In addition, there is a C—O...π-cycloheptatriene interaction.

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