Structure of Another Phase of (1-Phenyl-3-(2-[(2-aminoethyl)amino]ethylimino)-1-buten-1-olato-O,N,N',N")palladium(II) Perchlorate

1992 ◽  
Vol 57 (1) ◽  
pp. 85-92
Author(s):  
Bohumil Kratochvíl ◽  
Jan Ondráček ◽  
Jiří Novotný ◽  
Josef Macíček ◽  
Václav Haber
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Electrostatic Interactions ◽  
Crystal Packing ◽  
Heavy Atom ◽  
Β Phase ◽  
Weak Hydrogen Bonding ◽  
Independent Molecules ◽  
Heavy Atom Method

The structure of the β-phase of (1-phenyl-3-(2-[(2-aminoethyl)amino]-ethylimino)-1-buten-1-olato-O,N,N',N") palladium(II) perchlorate, β-[Pd(baden)]ClO4, was solved by the heavy atom method and refined anisotropically to R = 0.035 for 11 226 unique observed reflections. The title compound is orthorhombic, a = 14.152(2), b = 12.507(1), c = 20.012(2) Å, Pca21, Z = 8. The structure contains two symmetrically independent molecules both formed by two five-membered and two six-membered rings (one of them is phenyl) and disordered perchlorate anion. The crystal packing is predominantly given by electrostatic interactions accompanied by weak hydrogen bonding among nitrogens and perhlorate oxygens. No structural significant differences between α- and β-phases were found.

scholarly journals Crystal structure of 8-(4-methylphenyl)-2′-deoxyadenosine hemihydrate

2018 ◽  
Vol 74 (1) ◽  
pp. 1-5 ◽  
Author(s):  
Ajaykumar V. Ardhapure ◽  
Yogesh S. Sanghvi ◽  
Yulia Borozdina ◽  
Anant Ramakant Kapdi ◽  
Carola Schulzke
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Title Compound ◽  
Crystal Packing ◽  
The Other ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Independent Molecules

In the asymmetric unit, equalling the unit cell (triclinic,P1,Z= 1), two molecules of the title compound, 8-(4-methylphenyl)-D-2′-deoxyadenosine, C17H19N5O3, are present, with distinct conformations of the two sugar moieties, together with one solvent water molecule. All three ribose O atoms are involved in hydrogen bonding and the crystal packing is largely determined by hydrogen-bonding or hydrogen–heteroatom interactions (O—H...O, O—H...N, N—H...O, C—H...O and C—H...N) with one independent molecule directly linked to four neighbouring molecules and the other molecule directly linked to six neighbouring molecules. The two independent molecules of the asymmetric unit display three weak intramolecular C—H-to-heteroatom contacts, two of which are very similar despite the different conformations of the deoxyribosyl moieties. The aromatic ring systems of both molecules are in proximity to each other and somehow aligned, though not coplanar. The absolute structures of the two molecules were assumed with reference to the reactant 8-bromo-D-2′-deoxyadenosine as they could not be determined crystallographically.

A nitrobenzene and dimethylformamide clathrate of (pyridine)[5,10,15-tris(4-cyanophenyl)-20-(2-quinolyl)porphyrinato]zinc(II)

2006 ◽  
Vol 62 (4) ◽  
pp. m753-m756 ◽  
Author(s):  
Sankar Muniappan ◽  
Sophia Liptsman ◽  
Israel Goldberg
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Crystal Packing ◽  
Zinc Ion ◽  
Pyridine Ligand ◽  
Macrocyclic Ring ◽  
Porphyrin Complex ◽  
Dipole Interactions ◽  
Weak Hydrogen Bonding

The title compound, [Zn(C50H26N8)(C5H5N)]·C6H5NO2·C3H7NO, is a nitrobenzene clathrate of a five-coordinate zinc–pyridine–porphyrin complex with different substituents at the meso positions of the metalloporphyrin core. The complex adopts a domed conformation with the central zinc ion deviating from the plane of the macrocyclic ring towards the apical pyridine ligand. The crystal packing is characterized by a layered arrangement of the porphyrin molecules with dipole–dipole interactions and weak hydrogen bonding contributing to the stabilization of the crystal structure. While the nitrobenzene solvent is well localized within the open porphyrin layers, molecules of the dimethylformamide are severely disordered in elongated interlayer channel voids

Determination of the structure of bis(propyldithiocarbamate)nickel(II)

1990 ◽  
Vol 55 (4) ◽  
pp. 1010-1014 ◽  
Author(s):  
Jiří Kameníček ◽  
Richard Pastorek ◽  
František Březina ◽  
Bohumil Kratochvíl ◽  
Zdeněk Trávníček
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Planar Configuration ◽  
Compound C ◽  
Heavy Atom Method

The crystal and molecular structure of the title compound (C8H16N2NiS4) was solved by the heavy atom method and the structure was refined anisotropically to a final R factor of R = 0.029 (wR = 0.037) for 715 observed reflections. The crystal is monoclinic, space group P21/c with a = 948.3(2), b = 776.9(2), c = 1 167.4(2) pm, β = 125.14(2)°, Z = 2. The molecule contains two four-membered NiSCS rings of approximately planar configuration with the Ni atom situated at a centre of symmetry. The molecules are arranged in chains along the c-axis of the unit cell.

Structure of Sodium Hydrogen Selenite-Selenious Acid Adduct (1:3), NaHSeO3.3H2SeO3

1992 ◽  
Vol 57 (11) ◽  
pp. 2309-2314 ◽  
Author(s):  
Josef Loub ◽  
Zdeněk Mička ◽  
Jana Podlahová ◽  
Karel Malý ◽  
Jürgen Kopf
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Heavy Atom ◽  
Selenious Acid ◽  
Space Group ◽  
Sodium Hydrogen ◽  
Heavy Atom Method ◽  
Acid Adduct ◽  
Oxygen Atoms

Structure of sodium hydrogen selenite-selenious acid (1:3) was solved by heavy-atom method and refined anisotropically to R = 0.098 for 1223 unique observed reflections. The title compound crystallizes in the Pc space group with a = 5.756(2), b = 4.911(2), c = 20.010(5) Å, β = 100.48(3)°, V = 556(1) Å3, T = 293 K, (a = 5.763(2), b = 4.878(1), c = 20.03(1) Å, β = 100.48(3)°, V = 554(1) Å3, T = 173 K), Z = 2. The structure consist of HSeO3- anions, molecules of selenious acid and Na+ cations which are octahedrally coordinated with oxygen atoms. The structure is stabilized by a system of hydrogen bonds.

scholarly journals Theoretical Study of the Structures of 4-(2,3,5,6-Tetrafluoropyridyl)Diphenylphosphine Oxide and Tris(Pentafluorophenyl)Phosphine Oxide: Why Does the Crystal Structure of (Tetrafluoropyridyl)Diphenylphosphine Oxide Have Two Different P=O Bond Lengths?

Molecules ◽  
2020 ◽  
Vol 25 (12) ◽  
pp. 2778
Author(s):  
Joseph R. Lane ◽  
Graham C. Saunders
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Phosphine Oxide ◽  
Density Functional ◽  
Lone Pair ◽  
Diphenylphosphine Oxide ◽  
Functional Theory ◽  
Weak Hydrogen Bonding ◽  
Independent Molecules ◽  
The Difference

The crystal structure of 4-(2,3,5,6-tetrafluoropyridyl)diphenylphosphine oxide (1) contains two independent molecules in the asymmetric unit. Although the molecules are virtually identical in all other aspects, the P=O bond distances differ by ca. 0.02 Å. In contrast, although tris(pentafluorophenyl)phosphine oxide (2) has a similar crystal structure, the P=O bond distances of the two independent molecules are identical. To investigate the reason for the difference, a density functional theory study was undertaken. Both structures comprise chains of molecules. The attraction between molecules of 1, which comprises lone pair–π, weak hydrogen bonding and C–H∙∙∙arene interactions, has energies of 70 and 71 kJ mol−1. The attraction between molecules of 2 comprises two lone pair–π interactions, and has energies of 99 and 100 kJ mol−1. There is weak hydrogen bonding between molecules of adjacent chains involving the oxygen atom of 1. For one molecule, this interaction is with a symmetry independent molecule, whereas for the other, it also occurs with a symmetry related molecule. This provides a reason for the difference in P=O distance. This interaction is not possible for 2, and so there is no difference between the P=O distances of 2.

3-n-Butyl-2-methoxy-1-benzothieno[3,2-d]pyrimidin-4(3H)-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1319-o1320 ◽  
Author(s):  
Min-Hui Cao ◽  
Sheng-Zhen Xu ◽  
Yang-Gen Hu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Thiophene Ring ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The title compound, C15H16N2O2S, contains a five-membered thiophene ring fused to a benzene ring and a substituted pyrimidinone ring. All three rings in each of the independent molecules of the asymmetric unit lie in approximately the same plane. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonding and π–π stacking interactions.

scholarly journals (S)-2-[(4-Fluorophenyl)formamido]-3-phenylpropanoic acid

IUCrData ◽  
2020 ◽  
Vol 5 (7) ◽  
Author(s):  
Kathleen S. Lee ◽  
Luke Turner ◽  
Cynthia B. Powell ◽  
Eric W. Reinheimer
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Phenyl Ring ◽  
Room Temperature ◽  
Solid Phase ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Independent Molecules

The title compound, C16H14FNO3, was synthesized via solid phase methods; it exhibits monoclinic (P21) symmetry at room temperature. The two independent molecules that comprise the asymmetric unit display distinct torsion angles of 173.2 (2) and 72.6 (2)° along the central sp 3 C—N bond. In the crystal, hydrogen bonding through N—H...O contacts couples the asymmetric unit molecules into pairs that align in layers extending parallel to (100) via additional O—H...O interactions. The phenyl ring of one independent molecule was found to be disordered over two sets of sites in a 0.55 (3):0.45 (3) ratio.

scholarly journals Corymbolone

2014 ◽  
Vol 70 (7) ◽  
pp. o758-o758 ◽  
Author(s):  
Stacey Burrett ◽  
Dennis K. Taylor ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Crystal Packing ◽  
Chair Conformation ◽  
Compound C ◽  
The Mean

The title compound, C15H24O2[systematic name: (4S,4aR,6R,8aR)-4a-hydroxy-4,8a-dimethyl-6-(prop-1-en-2-yl)octahydronaphthalen-1(2H)-one], features two edge-shared six-membered rings with the hydroxyl and methyl substituents at this bridge beingtrans. One adopts a flattened chair conformation with the C atoms bearing the carbonyl and methyl substituents lying 0.5227 (16) and 0.6621 (15) Å, respectively, above and below the mean plane through the remaining four C atoms (r.m.s. deviation = 0.0145 Å). The second ring, bearing the prop-1-en-2-yl group, has a chair conformation. Supramolecular helical chains along thebaxis are found in the crystal packing, which are sustained by hydroxy–carbonyl O—H...O hydrogen bonding.

scholarly journals Poly[diaqua(μ5-pyridine-3,5-dicarboxylato)strontium]

2012 ◽  
Vol 68 (6) ◽  
pp. m835-m835 ◽  
Author(s):  
Dan Li ◽  
Chaowen Duan
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Crystal Packing ◽  
Water Molecules ◽  
Carboxylate Groups

In the structure of the title compound, [Sr(C7H3NO4)(H2O)2] n , the SrII cation is eight-coordinated in form of a distorted dodecahedron by two water O atoms and by five O atoms and one N atom from five pyridine-3,5-dicarboxylate anions. The bridging mode of the anions leads to the formation of a layered network parallel to (100). O—H...O hydrogen bonding between the coordinating water molecules and the carboxylate groups of adjacent layers consolidates the crystal packing. Weak C—H...O interactions are also observed.

scholarly journals Bis{S-benzyl 3-[(phenyl)(pyridin-2-yl)methylidene]dithiocarbazato}zinc acetonitrile monosolvate

2012 ◽  
Vol 68 (4) ◽  
pp. m390-m391 ◽  
Author(s):  
Thahira B. S. A. Ravoof ◽  
Siti Aminah Omar ◽  
Mohamed Ibrahim Mohamed Tahir ◽  
Karen A. Crouse
Keyword(s):  
Hydrogen Bonding ◽  
Schiff Base ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Chelating Ligands ◽  
Hydrogen Bonding Interactions ◽  
Octahedral Environment ◽  
Distorted Octahedral ◽  
The Mean

In the title compound, [Zn(C20H16N3S2)2]·CH3CN, two different Schiff base moieties coordinate to the central ZnIIion as tridentateN,N′,S-chelating ligands, creating a distorted octahedral environment [the smallest angle being 73.24 (6)° and the widest angle being 155.73 (7)°], with the two S atoms incispositions. The dihedral angle between the mean planes of the two coordinating ligands is 83.65 (5)°. The crystal packing is consolidated by weak C—H...N hydrogen-bonding interactions.

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