Structure–activity studies of β-carbolines. 1. Molecular structure and conformation of cis-3-carboxylic acid-1,2,3,4-tetrahydroharmane dihydrate

1983 ◽  
Vol 61 (3) ◽  
pp. 529-532 ◽  
Author(s):  
Penelope W. Codding
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Benzodiazepine Receptor ◽  
Chair Conformation ◽  
Water Molecules ◽  
Space Group ◽  
Structure Activity ◽  
Packing Arrangement

The crystal structure of cis-3-carboxylic acid-1,2,3,4-tetrahydroharmane dihydrate, C13H13N2O2•2H2O, a putative ligand of the benzodiazepine receptor is reported. The space group is P21/c with a = 14.850(4), b = 6.560(3), c = 14.746(4) Å and β = 117.411(8)°, Z = 4. The molecule crystallizes as a zwitterion with the unsaturated ring in a half-chair conformation. Hydrogen bonding to the water molecules included in the lattice determines the molecular packing arrangement.

scholarly journals Crystal structure of 4-(pyrazin-2-yl)morpholine

2018 ◽  
Vol 74 (2) ◽  
pp. 137-140 ◽  
Author(s):  
Siva Sankar Murthy Bandaru ◽  
Anant Ramakant Kapdi ◽  
Carola Schulzke
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Chair Conformation ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
Hydrogen Bonding Interactions

The molecular structure of the title compound, C8H11N3O, is nearly planar despite the chair conformation of the morpholine moiety. In the crystal, the molecules form sheets parallel to the b axis, which are supported by non-classical hydrogen-bonding interactions between C—H functionalities and the O atom of morpholine and the 4-N atom of pyrazine, respectively. The title compound crystallizes in the monoclinic space group P21/c with four molecules in the unit cell.

Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions

1996 ◽  
Vol 52 (6) ◽  
pp. 989-998 ◽  
Author(s):  
Q. Li ◽  
T. C. W. Mak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Channel System ◽  
Nitrate Ion ◽  
Space Group ◽  
One Dimensional ◽  
X Ray Crystallography ◽  
Packing Arrangement ◽  
Host Lattices ◽  
Hydrogen Bonded

The new inclusion complexes tetraethylammonium nitrate–thiourea (1:3), (C2H5)4N+.NO3 −. 3(NH2)2CS (1), tetra-n-propylammonium nitrate–thiourea–water (1:3:1), (n-C3H7)4N+.NO3 −.3(NH2)2CS.H2O (2), tetramethylammonium nitrate–thiourea (1:1), (CH3)4N+.NO3 −.(NH2)2CS (3), tetra-n-propylammonium nitrate–thiourea (1:1), (n-C3H7)4N+.NO3 −. (NH2)2CS (4), and tetra-n-butylammonium nitrate–thiourea (1:1), (n-C4H9)4N+.NO3 −.(NH2)2CS (5) have been prepared and characterized by X-ray crystallography. Crystal data, Mo Kα: (1), space group P{\bar 1}, a = 10.300 (2), b = 14.704 (3), c = 15.784 (4) Å, α = 75.30 (3), β = 86.98 (3), γ = 72.25 (3)°, Z = 4 and RF = 0.039 for 5034 observed data; (2), space group P21/n, a = 8.433 (2), b = 9.369 (2), c = 34.361 (7) Å, β = 91.01 (3)°, Z = 4 and RF = 0.050 for 2475 observed data; (3), space group Pnma, a = 15.720 (3), b = 8.218 (2), c = 8.709 (2) Å, Z = 4 and RF = 0.073 for 579 observed data; (4), space group P21/n, a = 8.784 (2), b = 14.421 (3), c = 15.078 (3) Å, β = 92.31 (3)°, Z = 4 and RF = 0.046 for 2507 observed data; (5), space group Pna21, a = 19.934 (3), b = 12.680 (2), c = 9.092 (3) Å, Z = 4 and RF = 0.047 for 1646 observed data. In the crystal structure of (1) infinite chains each composed of an alternate arrangement of a twisted thiourea trimer and a nitrate ion are cross-linked to form a puckered layer and further hydrogen bonding between such layers leads to a channel host framework for accommodation of the cationic guests. In the crystal structure of (2) two independent thiourea molecules are used to construct a hydrogen-bonded puckered layer normal to the c axis, whereas the remaining thiourea molecule, together with the nitrate ion and water molecule, generate another puckered layer that is parallel to the first. Hydrogen bonding between these two types of layers gives rise to a channel system running parallel to the [100] direction and the cations are stacked regularly within each column. Compounds (3), (4) and (5) have closely related crystal structures in which the cations are separated by one-dimensional, infinitely extended thiourea–nitrate composite ribbons in a sandwich-like packing arrangement.

The Crystal and Molecular Structure of Butorphanol Hydrogen Tartrate

1994 ◽  
Vol 59 (6) ◽  
pp. 1361-1367 ◽  
Author(s):  
Alexandr Jegorov ◽  
Roman Sobotík ◽  
Svetlana Pakhomova ◽  
Jan Ondráček ◽  
Jiří Novotný ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Chair Conformation ◽  
Triclinic Space Group ◽  
Space Group

The structure of butorphanol hydrogen tartrate {(9R,13S,14S)-(-)-17-(cyclobutylmethyl)morphinan-3,14-diol (2S,3S)-(-)-hydrogen tartrate} (C21H29NO2 .C4H6O6) was solved by direct methods and refined anisotropically to the R value of 0.029 for 2 069 observed reflections. The title morphine analogue crystallizes in the triclinic space group P1 with lattice parameters a = 7.620(1), b = 9.140(1), c = 9.591(1) Å, α = 105.48(1), β = 112.91(1), γ = 84.29(1)°, Z = 1. The butorphanol B ring possesses the 3E envelope conformation with small 3H2 distortion, C and D rings have a regular chair conformation. The intramolecular N17-H17...O2 hydrogen bond is observed in crystal structure of the title compound. The butorphanol and hydrogen tartrate molecules are joined together by means of O2-H(O2)...O7, O1-H(O1)...O7' and O3-H(O3)...O8" hydrogen bonds to form networks.

Synthesis and crystal structure of a 3D copper(II)–silver(I) coordination polymer assembled through hydrogen bonding, π–π stacking and metal–π interactions, {[Cu(phen)2(CN)][Ag(CN)2] · 3H2O}n (phen = 1,10-phenanthroline)

2015 ◽  
Vol 70 (7) ◽  
pp. 455-459 ◽  
Author(s):  
Sidra Nawaz ◽  
Tobias Rüffer ◽  
Heinrich Lang ◽  
Muhammad Ashraf Shaheen ◽  
Saeed Ahmad ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Coordination Polymer ◽  
Water Molecules ◽  
Monoclinic Space Group ◽  
Polymeric Complex ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Π Interactions ◽  
3D Network

AbstractA copper(II) polymeric complex {[Cu(phen)2(CN)][Ag(CN)2] · 3H2O}n, 1 (phen = 1,10-phenanthroline), has been prepared and structurally characterized. The compound crystallizes in the monoclinic space group P21/c with [Cu(phen)2(CN)]+ and [Ag(CN)2]− units and three water molecules. The cationic and anionic units are linked to each other through M-π and π–π interactions. The array is extended further by hydrogen bonding and π–π interactions to form a 3D network.

scholarly journals Three salts from the reactions of cysteamine and cystamine withL-(+)-tartaric acid

2013 ◽  
Vol 69 (6) ◽  
pp. 658-664 ◽  
Author(s):  
Amina Benylles ◽  
Donald Cairns ◽  
Philip J. Cox ◽  
Graeme Kay
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Tartaric Acid ◽  
Three Dimensional ◽  
Water Molecules ◽  
Amino Groups ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Hydrogen Bonding Networks

Reaction between cysteamine (systematic name: 2-aminoethanethiol, C2H7NS) and L-(+)-tartaric acid [systematic name: (2R,3R)-2,3-dihydroxybutanedioic acid, C4H6O6] results in a mixture of cysteamine tartrate(1−) monohydrate, C2H8NS+·C4H5O6−·H2O, (I), and cystamine bis[tartrate(1−)] dihydrate, C4H14N2S22+·2C4H5O6−·2H2O, (III). Cystamine [systematic name: 2,2′-dithiobis(ethylamine), C4H12N2S2], reacts with L-(+)-tartaric acid to produce a mixture of cystamine tartrate(2−), C4H14N2S22+·C4H4O62−, (II), and (III). In each crystal structure, the anions are linked by O—H...O hydrogen bonds that run parallel to theaaxis. In addition, hydrogen bonding involving protonated amino groups in all three salts, and water molecules in (I) and (III), leads to extensive three-dimensional hydrogen-bonding networks. All three salts crystallize in the orthorhombic space groupP212121.

scholarly journals Crystal structure of tris(trans-1,2-diaminocyclohexane-κ2N,N′)cobalt(III) trichloride monohydrate

2016 ◽  
Vol 72 (1) ◽  
pp. 49-52
Author(s):  
Megan K. Gallagher ◽  
Allen G. Oliver ◽  
A. Graham Lappin
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Outer Sphere ◽  
Complex Salt ◽  
Coordination Complexes ◽  
Water Molecules ◽  
Rotation Symmetry ◽  
Space Group ◽  
Solvent Water ◽  
Counter Ions

The synthesis of the title hydrated complex salt, [Co(C6H14N2)3]Cl3·H2O, from racemictrans-1,2-diaminocyclohexane and [CoCl(NH3)5]Cl2and its structural characterization are presented in this paper. The product was synthesized in the interest of understanding the hydrogen-bonding patterns of coordination complexes. Previous characterizations of the product in theI-42dspace group have not yielded coordinates; thus, this paper provides the first coordinates for this complex in this space group. The octahedrally coordinated cation adopts twofold rotation symmetry, with outer-sphere chloride counter-ions and solvent water molecules forming a hydrogen-bonded network with amine H atoms.

The crystal and molecular structure of (±)-('E')-N-Acetylpiperidine-2-carboxylic acid

1980 ◽  
Vol 33 (1) ◽  
pp. 215 ◽  
Author(s):  
ID Rae ◽  
CL Raston ◽  
AH White
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Carboxylic Acid ◽  
Single Crystal ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

The crystal structure of N-acetylpiperidine-2-carboxylic acid has been determined by single-crystal X-ray diffraction methods at 295(1) K and refined by least squares to a residual of 0.039 for 846 'observed' reflections. Crystals are orthorhombic, with space group Pbca, a 13.684(6), b 11.602(4), c 11.171(4)Ǻ, Z 8. The ring is a chair structure in which, contrary to an earlier proposal based on 1H n.m.r. studies, there is almost perfect staggering about the C(2)-C(3) bond.

Molecular Cocrystals of Carboxylic Acids.II. The Crystal Structure of the 1 : 2 Adduct of Phenoxyacetic Acid With 3,5-Dinitrobenzoic Acid

1991 ◽  
Vol 44 (7) ◽  
pp. 1017 ◽  
Author(s):  
DE Lynch ◽  
G Smith ◽  
KA Byriel ◽  
CHL Kennard
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Water Molecules ◽  
Phenoxyacetic Acid ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray ◽  
Molecular Adduct ◽  
A Cell

The 1 : 2 molecular adduct between phenoxyacetic acid and 3,5-dinitrobenzoic acid, with formula [(C6H5OCH2COOH)2{3,5-(NO2)2C6H3COOH}4(H2O)2], has been prepared and its structure determined by X-ray diffraction. Crystals are triclinic, space group Pī with two complex units in a cell with dimensions a 7.202(2), b 18.519(5), c 20.924(6)Ǻ, α 66.33(3),β 86.04(2),γ 89.32(2)°. The molecular repeating unit comprises two phenoxyacetic acid molecules [forming hydrogen-bonded cyclic dimers (O̷O, 2.71, 2.74 Ǻ)], four 3,5- dinitrobenzoic acid molecules [giving two unusual one-bond hydrogen bonds (O…O, 2.59, 2.64Ǻ)] and two water molecules. The waters are intimately involved in a hydrogen-bonding network with carboxylic acid oxygens.

Aminosulfonic acids. Part 1. Crystal structures of N-methylaminomethanesulfonic acid, MeNHCH2SO3H, and disodium N-methyliminobis(methanesulfonate) dihydrate, MeN(CH2SO3Na)2•2H2O

1984 ◽  
Vol 62 (3) ◽  
pp. 540-548 ◽  
Author(s):  
T. Stanley Cameron ◽  
Walter J. Chute ◽  
Osvald Knop
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Water Molecules ◽  
Amino Group ◽  
Orientational Disorder ◽  
Space Group ◽  
Bond Lengths ◽  
Hydrogen Bonded

The crystal structure of N-methylaminomethanesulfonic acid (P212121, a = 5.455(1) Å, b = 7.791(1) Å, c = 11.925(2) Å, Z = 4) consists of +MeNH2CH2SO3− zwitterions hydrogen-bonded to form infinite chains about screw axes parallel to a. In the structure of MeN(CH2SO3Na)2•2H2O (Pbcn, a = 10.469(1) Å, b = 6.039(3) Å, c = 17.549(3) Å, Z = 4), layers of MeN(CH2SO3−)2 anions alternate with layers of Na+ ions parallel to (001). The anions are linked by [Formula: see text] bonds between the water molecules and the O(2) atoms of the sulfonate groups. Because of the twofold orientational disorder of the N—CH3 groups the space group Pbcn is only statistical.The S—C, C—N, and S—O bond lengths in solid aminosulfonic acids and their salts are discussed with a view to detecting the existence of effects due to deprotonation of the amino group and to hydrogen bonding.

Darstellung, Eigenschaften und Kristallstruktur von [Diaqua-1,6-bis(benzimidazol-2-yl)-2,5-dithiahexan-nickel(II)]dibromid-Dihydrat / Synthesis, Properties and Molecular Structure of [Diaqua-1,6-bis(benzimidazol-2-yl)-2,5-dithiahexane-nickel(I I)]dibromide Dihydrate

1990 ◽  
Vol 45 (9) ◽  
pp. 1267-1272 ◽  
Author(s):  
A. Castiñeiras ◽  
W. Hiller ◽  
J. Strähle ◽  
R. Carballo ◽  
M. R. Bermejo ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Mass Spectra ◽  
Spectroscopic Properties ◽  
Water Molecules ◽  
Trans Position ◽  
Triclinic Space Group ◽  
Synthesis Properties ◽  
In Trans

The synthesis, crystal structure and some spectroscopic properties of [Ni(BBDH)(OH2)2]Br2.2 H2O, (BBDH = 1,6-bis(benzimidazol-2-yl)-2,5-dithiahexane), are reported. The compound is obtained from nickel bromide hydrate and BBDH in ethanol. It crystallizes in the triclinic space group P 1̄ with a = 1155.5(3), b = 1203.9(2), c = 1047.0(2) pm, α = 111.62(4), β = 114.25(2), γ = 86.74(3)°, and Z = 2. The structure consists of [Ni(BBDH)(OH2)2]2+ cations joined through hydrogen bonding to two Br- ions and two molecules water of crystallization. BBDH is bound to the Ni2+ ion as quadridentate ligand with two N atoms of the two imidazole moieties in axial positions and the two S atoms in equatorial arrangement. The sixfold coordination is completed by two water molecules in trans-position to the S atoms. Raman, IR and mass spectra are discussed.

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