Calmodulin antagonists: Structure of N-(6-aminohexyl)-5-chloro-1-naphthalenesulfonamide hydrochloride (W-7) and comparison with trifluoperazine (TFP) — Calmodulin binding

2005 ◽  
Vol 83 (8) ◽  
pp. 1141-1145 ◽  
Author(s):  
Andrew Hempel ◽  
Norman Camerman ◽  
Donald Mastropaolo ◽  
Arthur Camerman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Three Dimensional ◽  
Side Chain ◽  
Calmodulin Antagonists ◽  
Hydrogen Atoms ◽  
Cell Constant ◽  
Calmodulin Binding ◽  
Terminal Nitrogen Atom ◽  
Bond Network

The crystal structure of the title compound contains one N-(6-aminohexyl)-5-chloro-1-naphthalenesulfonamide hydrochloride molecule in the asymmetric unit. The molecule adopts an extended conformation with a linear hexyl group. Protonation occurs at the side chain terminal nitrogen atom. Hydrophobic packing and a three-dimensional hydrogen-bond network, involving all the hydrogen atoms capable of making hydrogen-bond contacts, stabilizes the crystal structure. Due to head-to-head and tail-to-tail arrangement of these hydrophobic molecules, an unusually long cell constant (b = 61.27 Å) characterizes the crystal structure. A stereochemical comparison with trifluoperazine suggests similar calmodulin binding mechanisms.Key words: crystal structure, stereochemistry, W-7, calmodulin binding, TFP.

(NH4)[B3PO6(OH)3]·0.5H2O

2007 ◽  
Vol 63 (11) ◽  
pp. i185-i185 ◽  
Author(s):  
Wei Liu ◽  
Jingtai Zhao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Hydrogen Bond Network ◽  
Ammonium Ions ◽  
One Dimensional ◽  
Bond Network ◽  
Solvothermal Conditions

The title compound, ammonium catena-[monoboro-monodihydrogendiborate-monohydrogenphosphate] hemihydrate, was obtained under solvothermal conditions using glycol as the solvent. The crystal structure is constructed of one-dimensional infinite borophosphate chains, which are interconnected by ammonium ions and water molecules via a complex hydrogen-bond network to form a three-dimensional structure. The water molecules of crystallization are disordered over inversion centres, and their H atoms were not located.

Two tautomers in one crystal: 4(5)-nitro-5(4)-methoxyimidazole

2004 ◽  
Vol 60 (2) ◽  
pp. 191-196 ◽  
Author(s):  
Maciej Kubicki
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Imidazole Derivative ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Dimensional Network ◽  
Hydrogen Bond Pattern ◽  
Annular Tautomerism

The case of prototropic annular tautomerism in an imidazole derivative has been found. The crystal structure contains a 50:50 mixture of two tautomers: 4-nitro-5-methoxyimidazole and 5-nitro-4-methoxyimidazole. The X-ray experiment actually shows the superposition of these compounds; it appears as if the structure is centrosymmetric and the N—H hydrogen atoms are disordered over two ring N atoms. Owing to the hydrogen-bond pattern, the values of their site occupation factors have to be exactly equal to 1/2. The molecules are connected into a three-dimensional network by means of N—H...N and C—H...O hydrogen bonds.

L-2-Aminobutyric acid: two fully ordered polymorphs with Z′ = 4

2010 ◽  
Vol 66 (2) ◽  
pp. 253-259 ◽  
Author(s):  
Carl Henrik Görbitz
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Amino Acid ◽  
Diffraction Data ◽  
Aminobutyric Acid ◽  
Side Chain ◽  
Hydrogen Bond Network ◽  
Asymmetric Unit ◽  
Space Groups ◽  
Bond Network

The crystal structure of L-2-aminobutyric acid, an L-alanine analogue with an ethyl rather than a methyl side chain, has proved elusive owing to problems growing diffraction quality crystals. Good diffraction data have now been obtained for two polymorphs, in space groups P21 and I2, revealing surprisingly complex, yet fully ordered crystalline arrangements with Z′ = 4. The closely related structures are divided into hydrophilic and hydrophobic layers, the latter being the thinnest ever found for an amino acid (other than α-glycine). The hydrophobic layers furthermore contain conspicuous pseudo-centers-of-symmetry, leading to overall centrosymmetric intensity statistics. Uniquely, the four molecules in the asymmetric unit can be divided into two pairs that each forms an independent hydrogen-bond network.

scholarly journals Crystal structure of diethyl 2-acetoxy-2-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]malonate

2016 ◽  
Vol 72 (2) ◽  
pp. 257-260
Author(s):  
Nóra Veronika May ◽  
Gyula Tamás Gál ◽  
Zsolt Rapi ◽  
Péter Bakó
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Side Chain ◽  
Compound C ◽  
Side Chain Conformation ◽  
Graph Set ◽  
Aromatic Ring Interactions

In the racemic title compound, C24H25NO9, the dihedral angle between the planes of the two benzene-ring systems is 80.16 (6)°, while the side-chain conformation is stabilized by a methylene–carboxyl C—H...O hydrogen bond. Weak intermolecular C—H...O hydrogen bonds form inversion dimers [graph setR22(16)] which are linked into chains extending alonga. Further C—H...O hydrogen bonding extends the structure alongbthrough cyclicR22(10) motifs. Although no π–π aromatic ring interactions are present in the structure, C—H...π ring interactions acrosscgenerate an overall three-dimensional supramolecular structure.

scholarly journals Revealing hydrogen atoms in a highly-absorbing material: an X-ray diffraction study and Torque method calculations for lead-uranyl-oxide mineral curite

RSC Advances ◽  
2019 ◽  
Vol 9 (18) ◽  
pp. 10058-10063 ◽  
Author(s):  
Seyedayat Ghazisaeed ◽  
Boris Kiefer ◽  
Jakub Plášil
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Diffraction Study ◽  
Hydrogen Bond Network ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Oxide Mineral ◽  
Absorbing Material ◽  
Bond Network

The complete crystal structure, including the hydrogen bond network, of lead uranyl-oxide mineral curite, ideally Pb3(H2O)2[(UO2)4O4(OH)3]2, was resolved by combining single-crystal X-ray diffraction and theory.

7-Cyclopropyl-2′-deoxytubercidin: a carbocyclic side-chain derivative of 7-deaza-2′-deoxyadenosine

2014 ◽  
Vol 70 (12) ◽  
pp. 1116-1120 ◽  
Author(s):  
Haozhe Yang ◽  
Simone Budow-Busse ◽  
Henning Eickmeier ◽  
Hans Reuter ◽  
Frank Seela
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Torsion Angle ◽  
Three Dimensional ◽  
Side Chain ◽  
Sugar Residue ◽  
Amino Groups ◽  
Bifurcated Hydrogen Bond ◽  
The Individual

The title compound {systematic name: 4-amino-5-cyclopropyl-7-(2-deoxy-β-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine}, C14H18N4O3, exhibits anantiglycosylic bond conformation, with the torsion angle χ = −108.7 (2)°. The furanose group shows a twisted C1′-exosugar pucker (S-type), withP= 120.0 (2)° and τm= 40.4 (1)°. The orientation of the exocyclic C4′—C5′ bond is -ap(trans), with the torsion angle γ = −167.1 (2)°. The cyclopropyl substituent points away from the nucleobase (antiorientation). Within the three-dimensional extended crystal structure, the individual molecules are stacked and arranged into layers, which are highly ordered and stabilized by hydrogen bonding. The O atom of the exocyclic 5′-hydroxy group of the sugar residue acts as an acceptor, forming a bifurcated hydrogen bond to the amino groups of two different neighbouring molecules. By this means, four neighbouring molecules form a rhomboidal arrangement of two bifurcated hydrogen bonds involving two amino groups and two O5′ atoms of the sugar residues.

scholarly journals Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate

2016 ◽  
Vol 72 (5) ◽  
pp. 751-755 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Network Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Arsanilic Acid ◽  
Dimensional Network

In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H...O(anion) hydrogen bond, as well as through water O—H...O hydrogen bonds to brucinium and arsanilate ions as well as bridging water O-atom acceptors, giving an overall three-dimensional network structure.

scholarly journals Crystal structure of ethyl (2S,2′R)-1′-benzyl-3-oxo-3H-dispiro[1-benzothiophene-2,3′-pyrrolidine-2′,11′′-indeno[1,2-b]quinoxaline]-4′-carboxylate

2015 ◽  
Vol 71 (3) ◽  
pp. o195-o196
Author(s):  
J. Govindaraj ◽  
R. Raja ◽  
M. Suresh ◽  
R. Raghunathan ◽  
A. SubbiahPandi
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Ring System ◽  
Side Chain ◽  
Dihedral Angles ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Quinoxaline Ring

In the title compound, C35H27N3O3S, the spiro-linked five-membered rings both adopt twisted conformations. The pyrrolidine ring makes dihedral angles of 80.5 (1) and 77.4 (9)° with the benzothiophene ring system and the quinoxaline ring system, respectively. The S atom and C=O unit of the benzothiophene ring system are disordered over two opposite orientations in a 0.768 (4):0.232 (4) ratio. The atoms of the ethyl side chain are disordered over two sets of sites in a 0.680 (16):0.320 (16) ratio. In the crystal, molecules are linked by C—H...O, C—H...N and π–π interactions [shortest centroid–centroid distance = 3.4145 (19) Å], resulting in a three-dimensional network.

scholarly journals 4-Nitroanilinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate

2013 ◽  
Vol 69 (11) ◽  
pp. o1609-o1609
Author(s):  
P. K. Sivakumar ◽  
M. Krishna Kumar ◽  
G. Chakkaravarthi ◽  
R. Mohan Kumar ◽  
R. Kanagadurai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Carboxyl Group ◽  
Hydrated Salt ◽  
Dimensional Network ◽  
Hydroxy Groups ◽  
Ring Motif

In the title hydrated salt, C6H7N2O2+·C7H5O6S−·H2O, the benzene ring of the cation makes a dihedral angle of 1.32 (19)° with the attached nitro group. In the anion, an intramolecular O—H...O hydrogen bond with anS(6) ring motif is formed between the carboxyl and hydroxy groups; the dihedral angle between the carboxyl group and the benzene ring is 8.76 (8)°. The crystal structure exhibits intermolecular N—H...O, O—H...O, C—H...O, and π–π [centroid–centroid distances = 3.6634 (9) and 3.7426 (9) Å] interactions to form a three-dimensional network.

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