Refine
Year of publication
- 2009 (112) (remove)
Document Type
- Article (79)
- Doctoral Thesis (33)
Language
- English (112) (remove)
Has Fulltext
- yes (112)
Is part of the Bibliography
- no (112)
Keywords
- Biochemie (2)
- Crystallography (2)
- Licht-Sammel-Komplex (2)
- Ligand <Biochemie> (2)
- Membranproteine (2)
- Virtual Screening (2)
- Wirkstoff-Rezeptor-Bindung (2)
- ADC (1)
- Adenin (1)
- Algebraisch Diagrammatische Konstrution (1)
- Angeregter Zustand (1)
- Biacore (1)
- Biochemistry (1)
- Biophysik (1)
- Cation coupled symporters (1)
- Chemische Analyse (1)
- Chlorophyll (1)
- Compound Database (1)
- Cyclopenten (1)
- DEER (1)
- DFWM (1)
- DNS (1)
- DNS-Synthese (1)
- DNS-abhängige-DNS-Polymerasen (1)
- Dynamik (1)
- EGFR vIII (1)
- ESIPT (1)
- Elektronenspinresonanz (1)
- Elektronenspinresonanzspektroskopie (1)
- Epidermal growth factor receptor (1)
- FT-IR-Spektroskopie (1)
- FT-Raman-Spektroskopie (1)
- Femtosekundenspektroskopie (1)
- Festkörperunterstützte Membranen (1)
- Gasphase (1)
- Gaussian Process (1)
- Genetischer Fingerabdruck (1)
- Genregulation (1)
- Gentherapie (1)
- Gentransfer (1)
- Halbleiterreinigung (1)
- Hofmeister Effekten (1)
- Hofmeister effects (1)
- IGF-1R (1)
- IN-VIVO (1)
- IR/fsMPI (1)
- Identical Topology (1)
- Immunkomplex (1)
- Kristallografie (1)
- Kristallographie (1)
- LOCKED NUCLEIC-ACID (1)
- Lead Structure (1)
- Lentivirale Vektoren (1)
- Lentiviren (1)
- Ligand (1)
- Light-Harvesting Complex (1)
- Lithographie <Halbleitertechnologie> (1)
- Lysosomal storage disease (1)
- Lysosomale Speicherkrankheit (1)
- MAMMALIAN-CELLS (1)
- MODIFIED OLIGONUCLEOTIDES (1)
- Molekulardesign (1)
- Molekulardynamik (1)
- Molekülcluster (1)
- Molekülstruktur (1)
- Monoklonaler Antikörper (1)
- Monozyt (1)
- Multiple Kernel (1)
- Multiproteinkomplex (1)
- Mutagenese (1)
- NADPH oxidase (1)
- NMR-Spektroskopie (1)
- NMR-spectroscopy (1)
- Nitroxylradikal (1)
- Normalkoordinatenanalyse (1)
- Ozon (1)
- PASSENGER-STRAND (1)
- PELDOR (1)
- Pairwise Sequence Alignment (1)
- Permeasen (1)
- Photoresist (1)
- Photosynthese (1)
- Photosynthesis (1)
- Polymorphs (1)
- Preseniline (1)
- Proteine (1)
- Proteinregulation (1)
- Pseudorotation (1)
- Pseudotypisierung (1)
- Pyrrolidin (1)
- Quantenchemie (1)
- RNA (1)
- RNS (1)
- Reconstitution (1)
- Rekonstitution (1)
- Reversible Terminatoren (1)
- Rezeptor-Tyrosinkinasen (1)
- SMALL INTERFERING RNA (1)
- STRUCTURAL BASIS (1)
- Septische Granulomatose (1)
- Sequenzanalyse <Chemie> (1)
- Sequenzierung durch Synthese (1)
- Sumoylation (1)
- Sumoylierung (1)
- Support Vector Regression (1)
- Support Vector Regression Model (1)
- TDDFT (1)
- Transcriptional activity (1)
- Transduktion B Zellen (1)
- Transportprozess (1)
- Tumorsuppressor-Gen (1)
- Ultraviolettspektroskop (1)
- X-Ray Structure (1)
- Yarrowia lipolytica (1)
- Zellfreies System (1)
- Zinc (1)
- algebraic diagrammatic construction (1)
- anticoagulants (1)
- apoptosis (1)
- biological models (1)
- blood coagulation (1)
- chemische Charakterisierung (1)
- coagulation process (1)
- conformation (1)
- dynamics (1)
- excited states (1)
- gene therapy (1)
- genetransfer (1)
- lactose permease (1)
- lentiviral vector (1)
- lentiviral vectors (1)
- lentivirale Vektoren (1)
- ligand (1)
- ligand interactions (1)
- lipoproteins (1)
- macrophages (1)
- melibiose permease (1)
- modeling (1)
- molecular conformation (1)
- molecular structure (1)
- monocytes (1)
- ozone (1)
- p63 (1)
- phagocytosis (1)
- precision (1)
- protein flexibilty (1)
- pseudotyping (1)
- pump-probe spectroscopy (1)
- reactive oxygen species (1)
- resist characterisation (1)
- resist stripping (1)
- reversible terminators (1)
- rna (1)
- rotational coherence spectroscopy (1)
- sequencing-by-synthesis (1)
- simulation (1)
- solid-supported membrane (1)
- spectrum analysis (1)
- targeted cell entry (1)
- thrombin (1)
- time-dependent density functional theory (1)
- transduction B cells (1)
- umweltfreundliche Chemie (1)
- xCGD (1)
- zeitabhängige Dichtefunktional-Theorie (1)
- zielgerichteter Zelleintritt (1)
- β -Diketiminate (1)
Institute
- Biochemie und Chemie (112) (remove)
The asymmetric unit of the title compound, [K(C3H3N2)(C12H24O6)], is composed of a potassium cation bonded to the six O atoms of a crown ether molecule and the two N atoms of a pyrazolate anion. The K...O distances range from 2.8416 (8) to 3.0025 (8) Å, and the two K...N distances are 2.7441 (11) and 2.7654 (11) Å. The K cation is displaced by 0.8437 (4) Å from the best plane through the six O atoms. The latter plane is almost perpendicular to the plane of the pyrazolate ring [dihedral angle 83.93 (3)°]. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 A°; R factor = 0.026; wR factor = 0.066; data-to-parameter ratio = 16.5.
In the title Grignard reagent, [MgBr(C12H9)(C5H10O)2], the Mg centre adopts a distorted tetrahedral MgCO2Br arrangement. The dihedral angle between the two aromatic rings of the biphenyl residue is 44.00 (14)°. Each molecule incorporates one R- and one S-configured 2-methyltetrahydrofuran molecule. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.007 Å; R factor = 0.045; wR factor = 0.108; data-to-parameter ratio = 17.4.
The title compound, C20H22O2, crystallizes with two independent molecules in the asymmetric unit. In each molecule, all the non-H atoms lie in a common plane (r.m.s. deviations of 0.098 and 0.079 Å). There is a [pi]-[pi] stacking interaction in the crystal structure. The central aromatic rings of the two molecules, which are stacked head-to-tail one above the other, are separated by centroid-to-centroid distances of 3.872 (13) and 3.999 (10) Å. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.003 A° ; R factor = 0.044; wR factor = 0.101; data-to-parameter ratio = 14.6.
The title compound, C17H18N2O6, crystallizes with two molecules in the asymmetric unit. In both molecules, one of the C-C bonds of the pentamethylene chain connecting the two aromatic rings is in a trans conformation and another displays a gauche conformation. The aromatic rings within each molecule are nearly coplanar [dihedral angles = 3.36 (9) and 4.50 (9)°] and the nitro groups are twisted slightly out of the planes of their attached rings [dihedral angles = 8.16 (3)/6.6 (2) and 4.9 (4)/3.8 (3)°]. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.003 Å; R factor = 0.040; wR factor = 0.101; data-to-parameter ratio = 13.5.
The title compound, C14H6Cl6N2OS·0.5CHCl3, crystallizes with four 1-(2,6-dichlorobenzoyl)-3- (2,3,5,6-tetrachlorophenyl)thiourea molecules and two trichloromethane molecules in the asymmetric unit. The thiourea molecules exist in the solid state in their thione forms with typical thiourea C-S and C-O bonds lengths, as well as shortened C-N bonds. The -NH-C(=S)-NH-C(=O)- plane is almost perpendicular to the benzene ring in each thiourea molecule. Intramolecular N-H...O hydrogen bonds stabilize the molecular conformation and intermolecular N-H...S hydrogen bonds stabilize the packing arrangement. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.004 Å; R factor = 0.051; wR factor = 0.147; data-to-parameter ratio = 23.2.
The crystal structure of the title compound, C14H8Cl4N2OS, is composed of discrete molecules with bond lengths and angles quite typical for thiourea compounds of this class. The plane containing the central SONNCC atom set subtends a dihedral angle of 31.47 (3)° with the benzene ring. An intramolecular N-H...O hydrogen bond stabilizes the molecular conformation and the molecules form centrosymmetric dimers via intermolecular N-H...S hydrogen bonds. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.032; wR factor = 0.087; data-to-parameter ratio = 17.9.
The two aromatic rings in the title compound, C15H12Cl2N2O2S, enclose a dihedral angle of 37.49 (6)°. The molecule exists in the solid state in its thione form with typical thiourea C-S and C-O bonds lengths, as well as shortened C-N bonds. An intramolecular N-H...O hydrogen bond stabilizes the molecular conformation. In the crystal, molecules are connected by N-H...O and N-H...S hydrogen bonds, forming chains running along the alpha axis. Key indicators: single-crystal X-ray study; T = 173 K; mean σ (C–C) = 0.002 Å; disorder in main residue; R factor = 0.035; wR factor = 0.087; data-to-parameter ratio = 18.9.
The title molecule, C16H15ClN2OS, exists in the solid state in its thione form with typical thiourea C-S and C-O bonds lengths, as well as shortened C-N bonds. An intramolecular N-H...O hydrogen bond stabilizes the molecular conformation and intermolecular N-H...S hydrogen bonds link the molecules into centrosymmetric dimers. The dihedral angle between the aromatic rings is 50.18 (5)°. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.032; wR factor = 0.085; data-to-parameter ratio = 15.3.
The structure of the title compound, C14H9Cl3N2OS, is composed of discrete molecules with bond lengths and angles quite typical for thiourea compounds of this class. The plane containing the thiocarbonyl and carbonyl groups subtends dihedral angles of 48.19 (3) and 87.51 (3)° with the planes formed by the 3-chloro and 2,6-dichlorophenyl rings, respectively; the dihedral angle between the two benzene ring planes is 45.32 (3)°. An intramolecular N-H...O hydrogen bond stabilizes the molecular conformation and the molecules form intermolecular N-H...S and N-H...O hydrogen bonds, generating a sheet along the alpha axis. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.037; wR factor = 0.094; data-to-parameter ratio = 25.5.
The asymmetric unit of the title compound, C14H8Cl4N2OS·0.5H2O, contains two independent molecules with different conformations with respect to the aromatic ring planes, and one water molecule. The bond lengths and angles are typical of thiourea compounds of this class. The molecule exists in the solid state in its thione form with typical thiourea C-S and C-O bonds lengths, as well as shortened C-N bonds. The dihedral angles between the two aromatic planes are 66.93 (8) and 60.44 (9)° in the two independent molecules. An intramolecular N-H...O hydrogen bond stabilizes the molecular conformation and the crystal packing is characterized by N-H...O, O-H...S and O-H...Cl hydrogen bonds. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.004 Å; R factor = 0.045; wR factor = 0.125; data-to-parameter ratio = 16.8.