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 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.

Dependence of the Distortion of the Square Pyramids in N, N-Dimethylethylenediammonium Pentachloroantimonate(III) on the Geometry of Hydrogen Bonds

2001 ◽  
Vol 56 (6) ◽  
pp. 521-525 ◽  
Author(s):  
Maciej Bujak ◽  
Jacek Zaleski
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Mean Value ◽  
The Other ◽  
Monoclinic System ◽  
Bond Lengths ◽  
Pyramidal Geometry ◽  
The Mean ◽  
Square Pyramidal Geometry

AbstractN ,N-Dimethylethylenediammonium pentachloroantimonate(III) crystallizes in the monoclinic system, in space group P21/c (a = 12.460(2), b = 10.252(2), c = 10.330(2) Å, β = 97.75(3)°, V = 1307.5(4) Å3, Z = 4, dc = 1.997, dm = 1.99(2) g/cm3). The crystal structure of [(CH3)2NH(CH2)2NH3][SbCl5] consists of isolated [SbCl5]2- anions and [(CH3)2NH(CH2)2NH3]2+ cations. The [SbCl5]2- anion has a distorted square pyramidal geometry, presenting one short axial and four long equatorial Sb-Cl bonds. The square pyramids are characteristically stacked one close to the other, parallel to the c axis. The voids between the anionic sublattice are filled by [(CH3)2NH(CH2)2NH3]2+ cations. The five non-equivalent Sb-Cl bond distances within the [SbCl5]2- square pyramid are significantly different. The equatorial Sb-Cl bonds are in the range 2.427(2)-2.968(2) Å, whereas the axial one is 2.384(1) Å long. The study reveals that N-H...C1 hydrogen bonds are responsible for the deformation of equatorial Sb-Cl bonds from the mean value of 2.654(7) Å. Analysis of intermolecular interactions between the [SbCl5]2- pyramids in the structure, reflected in changes of Sb-Cl bond lengths from the values characteristic of non-interacting pyramids, leads to the conclusion that the van der Waals radius of Sb is significantly smaller than that estimated by Pauling.

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.

Aripiprazole salts. I. Aripiprazole nitrate

2012 ◽  
Vol 68 (4) ◽  
pp. o170-o173 ◽  
Author(s):  
Eleonora Freire ◽  
Griselda Polla ◽  
Ricardo Baggio
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Intermolecular Interactions ◽  
Spatial Arrangement ◽  
The Other ◽  
Structural Elements ◽  
Torsion Angles ◽  
Π Interactions ◽  
Other Hand ◽  
Counter Ions

The crystal structure of aripiprazole nitrate (systematic name: 4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}piperazin-1-ium nitrate), C23H28Cl2N3O2+·NO3−or AripH+·NO3−, is presented and the molecule compared with the aripiprazole molecules reported so far in the literature. Bond distances and angles appear very similar, except for a slight lengthening of the C—NH distances involving the protonated N atom, and the main differences are to be found in the molecular spatial arrangement (revealed by the sequence of torsion angles) and the intermolecular interactions (resulting from structural elements specific to this structure,viz. the nitrate counter-ions on one hand and the extra protons on the other hand as hydrogen-bond acceptors and donors, respectively). The result is the formation of [100] strips, laterally linked by weak π–π and C—Cl...π interactions, leading to a family of undulating sheets parallel to (010).

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 7,7′,8,8′-Tetramethoxy-4,4′-dimethyl-3,5′-bichromene-2,2′-dione

2009 ◽  
Vol 65 (6) ◽  
pp. o1322-o1323 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Samuel Robinson Jebas ◽  
Mehtab Parveen ◽  
Zakia Khanam ◽  
Raza Murad Ghalib
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
The Other ◽  
Torsion Angles ◽  
Π Interactions ◽  
Methoxy Groups ◽  
Additional Stabilization ◽  
The Mean ◽  
Title Molecule

In the title molecule, C24H22O8, the mean planes of the two coumarin units are inclined to each other at a dihedral angle of 79.93 (3)°. The attached methoxy groups form torsion angles of 7.65 (19) and 78.36 (14)° with respect to one coumarin unit, and angles of 9.01 (16) and 99.08 (11)° with respect to the other coumarin unit. In the crystal structure, weak intermolecular C—H...O hydrogen bonds connect pairs of molecules to form dimers, generatingR22(16) andR22(18) rings; the dimers are linked by further weak intermolecular C—H...O hydrogen bonds, forming extended chains. Additional stabilization is provided by weak C—H...π interactions.

scholarly journals Crystal structure ofN,N′-bis(diisopropylphosphanyl)-4-methylpyridine-2,6-diamine

2014 ◽  
Vol 70 (9) ◽  
pp. o889-o890
Author(s):  
Berthold Stöger ◽  
Matthias Weil ◽  
Bernhard Bichler ◽  
Wolfgang Eder ◽  
Karl Kirchner
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Van Der Waals ◽  
The Other ◽  
Maximum Deviation ◽  
Compound C ◽  
The Mean ◽  
Van Der Waals Contacts

In the molecule of the title compound, C18H35N3P2, the methylpyridine-2,6-diamine moiety is almost planar, with a maximum deviation of 0.0129 (9) Å for one of the amine N atoms. Whereas one of the P atoms is co-planar with this mean plane [deviation = 0.0158 (10) Å], the other P atom is considerably displaced out of the mean plane by 0.5882 (10) Å. In the crystal, no directional intermolecular interactions beyond van der Waals contacts could be identified.

scholarly journals Crystal structure of 1,2-dibenzoylacenaphthylene

2015 ◽  
Vol 71 (7) ◽  
pp. o487-o488
Author(s):  
Fred H. Greenberg ◽  
Alexander Y. Nazarenko
Keyword(s):  
Crystal Structure ◽  
Low Temperature ◽  
Intermolecular Interactions ◽  
Molecular Crystal ◽  
Sodium Dithionite ◽  
Close Packing ◽  
Stable Isomer ◽  
Carbonyl Groups ◽  
Title Molecule

The title molecule, C26H16O2, crystallizes as a molecular crystal with no strong intermolecular interactions (the shortest C—H...O contact is longer than 3.4 Å). Two flat acenaphthylene groups of neigboring 1,2-dibenzoylacenaphthylene molecules are related by a crystallographic center of symmetry and are stacked with the distance between their mean planes of 3.37 (1) Å, apparently making an optimal close packing for these bulky aromatic moieties. Both carbonyl groups are oriented towards the same side of the planar acenaphthylene. The angles between the flat acenaphthylene group and the benzoyl groups are 62.6 (1) and 57.8 (1)°. Because rotation of the benzoyl groups is sterically hindered, we expect that the molecules will remain locked in this `pseudo-cis' orientation in solution. As a result, reduction of 1,2-dibenzoylacenaphthylene at low temperature with sodium dithionite yields thecis-isomer of 1,2-dibenzoyl-1,2-dihydroacenaphthylene, which is sterically favorable. This isomer is thermodynamically less favorable than thetransisomer, but it converts to the more stable isomer only on long-term heating (Greenberg & Schenendorf (1980).

scholarly journals Crystal structure of (E)-1-(1-hydroxynaphthalen-2-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

2015 ◽  
Vol 71 (8) ◽  
pp. o610-o611 ◽  
Author(s):  
J. Srividya ◽  
D. Reuben Jonathan ◽  
B. K. Revathi ◽  
G. Anbalagan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Interplanar Distance ◽  
Compound C ◽  
Benzene Rings ◽  
The Mean ◽  
Ring Motif

The title compound, C22H20O5, is composed of a hydroxynaphthyl ring and a trimethoxyphenyl ring [the planes of which are inclined to one another by 21.61 (10)°] bridged by an unsaturated prop-2-en-1-one group. The mean plane of the prop-2-en-1-one group [–C(=O)—C=C–] is inclined to that of the naphthyl system and benzene rings by 3.77 (14) and 18.01 (16)°, respectively. There is an intramolecular O—H...O hydrogen bond present forming anS(6) ring motif. In the crystal, inversion-related molecules are linked by a slipped-parallel π–π interaction [intercentroid distance = 3.8942 (13) Å, interplanar distance = 3.478 (9) Å and slippage = 1.751 Å], and stack along the [101] direction. There are no other significant intermolecular interactions present.

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.

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