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1.
In 5-benzyl-1,7-di­methyl-4,5,6,7-tetra­hydro-1H-pyrazolo­[3,4-d]­pyrimidine-4,6-dione, C14H14N4O2, which crystallizes in space group P, weak intermolecular C—H⋯O hydrogen bonds generate dimers. The isomeric compound 1-benzyl-5,7-di­methyl-4,5,6,7-tetra­hydro-1H-pyrazolo­[3,4-d]­pyrimidine-4,6-dione, C14H14N4O2, crystallizes in space group P21/n, and shows no such dimerization. Instead, it exhibits C—H⋯π interactions with the phenyl ring. In both structures, the mol­ecules are linked by aromatic π–π-stacking interactions.  相似文献   

2.
Asterosterol, a new marine C26 sterol, was isolated from the asteroid, A. amurensis, and its structure was characterized as 22-trans-24-nor-5α-cholesta-7,22-dien-3β-ol (1). Episterol (9), 22-trans-(24R)-24-methylcholesta-7,22-dien-3β-ol (stellasterol, 3) and 22-trans-cholesta-7,22-dien-3β-ol (7) were also isolated and their structures were confirmed.  相似文献   

3.
In the neutral title complex, [Cu(C3H2O4)(C5H8N2)2(H2O)]·2H2O or [Cu(mal)(dmp)2(H2O)]·2H2O (mal is malon­ate and dmp is 3,5-di­methyl-1H-pyrazole), the CuII ion, in a slightly distorted square-pyramidal geometry, is coordinated by two O atoms of the bidentate malonate, the O atom of the water ligand and two N atoms from the two 3,5-di­methyl­pyrazole ligands. The mean Cu—N bond length is 2.007 (6) Å, longer than the Cu—Omal bonds [1.950 (5) Å]. The apical position is occupied by a relatively strongly coordinated water mol­ecule [Cu—Owater 2.288 (5) Å]. The crystal structure is characterized by the layer motif of a hydrogen-bonded network.  相似文献   

4.
The reaction of Co(acac)3 with N-(2-amino­ethyl)-1,3-propane­di­amine in the presence of NaNO2 results in the preparation of an unexpected di­nitro­cobalt(III) compound, (11-amino-4-methyl-5,8-di­aza­undeca-2,4-dien-2-olato-κ4­N5,8,11,O)-di­nitrocobalt(III), [Co(C10H20N3O)(NO2)2], containing the tetra­dentate anion of 11-amino-4-methyl-5,8-diazaundeca-2,4-dien-­2-ol. Two isomers of the compound were obtained by recrystallization of the crude product. In one isomer, the two trans nitro groups are staggered, and in the other they are eclipsed.  相似文献   

5.
The title compounds, 1-ferrocenyl­methyl-2-(4-methoxy­phenyl)-1H-benz­imidazole, [Fe(C5H5)(C20H17N2O)], (I), and 2-(3,4-di­methoxy­phenyl)-1-ferrocenyl­methyl-1H-benz­imid­az­ole, [Fe(C5H5)(C21H19N2O2)], (II), are model electroactive compounds for anion sensor and antimalarial applications. Distortions from the ideal 120° angle about the MeO—C—C groups are evident, with angles of 115.1 (2) and 125.0 (2)° in (I), and 115.9 (2) and 124.6 (2)°, and 115.7 (2) and 125.1 (2)° in (II). The main intermolecular hydrogen bonds in (I) comprise C—H⋯N and C—H⋯π(C5H5) interactions, while in (II), only weak C—H⋯π(imidazole) and C—H⋯π(arene) interactions are present.  相似文献   

6.
6-Vinyl-1-oxa-4-thia­spiro­[4.5]­dec-6-ene has been reacted with dienophiles, such as N-phenyl­male­imide (NPM), N-methyl­triazoline-2,5-dione (MTAD) and di­methyl­acetyl­ene di­carboxyl­ate (DMAD), to assess the 1,3-diastereofacial selection caused by the acetal function. In each case, a mixture of two diastereoisomers was produced. The crystal structures of the products of the addition of NPM and MTAD syn to the acetal oxy­gen, 2-phenyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodeca­hydro-1H-benz­[e]­iso­indole-6-spiro-2′-[1′,3′]­oxa­thiol­ane-1,3-dione, C20H21NO3S, (IIa), and 2-methyl-5,7,8,9,10,10a-hexa­hydro-1H-1,2,4-triazolo­[1,2-a]­cinnoline-7-spiro-2′-[1′,3′]­oxa­thiol­ane-1,3-dione, C13H17N3O3S, (IIIa), respectively, and the product of the addition of DMAD syn to the acetal sulfur, di­methyl 1,2,3,4,4a,7-hexa­hydro­naphthalene-1-spiro-2′-[1′,3′]­oxa­thiol­ane-5,6-di­carboxyl­ate, C16H20O5S, (IVb), have been determined. All three structures are composed of independent mol­ecules separated by normal van der Waals distances. The 1-oxa-4-thia heterocyclic ring has an envelope conformation in the three structures and the S—Csp3 bond distances differ significantly from each other, as observed in comparable structures; the remaining molecular dimensions are as expected.  相似文献   

7.
In order to characterize the structural elements that might play a role in non-covalent DNA binding by the antitumor antibiotic leinamycin, we have solved the crystal structures of the two leinamycin analogs, methyl (R)-5-{2-[1-(tert-butoxy­carbonyl­amino)­ethyl]­thia­zol-4-yl}penta-(E,E)-2,4-dienoate, C16H22N2O4S, (II), and 2-methyl-8-oxa-16-thia-3,17-di­aza­bicyclo­[12.2.1]­heptadeca-(Z,E)-1(17),10,12,14-tetraene-4,9-di­one, C14H16N2O3S, (III). The penta-2,4-dienone moiety in both of these analogs adopts a conformation close to planarity, with the thia­zole ring twisted out of the plane by 12.9 (2)° in (II) and by 21.4 (4)° in (III).  相似文献   

8.
In order to study structure–activity relationships, a series of mono-, di- and trioxy­genated xanthones has been synthesized and the structures of methyl 2-(3,4-di­methoxy­phenoxy)­benzoate, C16H16O5, 2-(3,4-di­methoxy­phenoxy)­benzoic acid, C15H14O5, 1,2-di­methoxy-9H-xanthen-9-one, C15H12O4, and 1,2,8-tri­methoxy-9H-xanthen-9-one, C16H14O5, have been determined. The first two compounds both assume skew conformations, the dihedral angles between the two phenyl rings being 80.04 (8) and 83.0 (1)°, respectively. The latter two compounds are essentially planar and their methoxy substituents assume orientations consistent with minimum steric interactions.  相似文献   

9.
The total sterols have been isolated fromHalocynthia aurantium by column chromatography on silica gel. The following steroid alcohols have been identified in it with the aid of GLC, GLC-MS, and1H NMR: 5α-cholestan-3β-ol, 24ξ-methylcholestan-3β-ol, 24ξ-ethylcholestan-3β-ol, 4ξ-methyl-24ξ-ethyl-5α-cholestan-3β-ol, cholest-5-en-3β-ol, 24ξ-methylcholest-5-en-3β-ol, 24ξ-ethylcholes-5-en-3β-ol, 5α-cholest-22-en-3β-ol, 24-nor-5α-cholest-22-en-3β-ol, cholesta-5,22-dien-3β-ol, 24ξ-methylcholesta-5,22-dien-3β-ol, 24-norcholesta-5,22-dien-3β-ol, 24-ethylcholesta-5,24(28)-dien-3β-ol, and 24-methylcholesta-5,24(28)-dien-3β-ol.  相似文献   

10.
The complex cation in [4,5-di­hydro-4,4,5,5-tetra­methyl-2-(2-pyridyl-κN)­imidazol-1-oxyl 3-oxide-κO3](nitrato-κ2O,O′)(N,N,N′,N′-tetra­methyl-1,2-ethanedi­am­ine-κ2N,N′)­nickel(II) hexafluorophosphate dichloromethane solvate, [Ni(NO3)(C6H16N2)(C12H16N3O2)]PF6·CH2Cl2, is the first example of a nitro­nyl nitro­xide complex of a transition metal ion having d electrons in which nitrate is coordinated as a bidentate ligand. Owing to the smaller steric requirement of NO3, the Ni—­O(nitro­xide) bond length [2.014 (2) Å] is remarkably shorter than that in the corresponding ­β-­diketonate complexes [2.052 (4)–2.056 (2) Å].  相似文献   

11.
The crystal structure of antibiotic CP44,161, 6-(7-{2-ethyl-2-[5-(1-hydroxy­methyl)-5-methyl-2,3,4,5-tetra­hydro-2-furyl]-4,10,-­12-tri­methyl-1,6,8-trioxadi­spiro­[4.1.5.3]­pentadec-13-en-9-yl}-4-hydroxy-3,5-di­methyl-6-oxononyl)-2-hydroxy-3-methyl­benzoic acid monohydrate, C43H66O10·H2O, has been determined by X-ray crystallography. The mol­ecule adopts a cyclic conformation, with a centrally located water mol­ecule contributing to the stability of the conformation through hydrogen-bonding interactions.  相似文献   

12.
The novel bicyclic and tricyclic systems di­methyl (4aS*,6S*)-6-methoxy-7-oxo-4a,5,6,7,8,9-hexa­hydro-2H-benzo­cyclo­hept­ene-3,4-di­carboxyl­ate, C16H20O6, (I), di­methyl (4aS*,6R*)-6-methoxy-7-oxo-4a,5,6,7,8,9-hexa­hydro-2H-benzo­cyclo­hept­ene-3,4-di­carboxyl­ate, C16H20O6, (II), (3aS*,9R*,10aS*,10bR*)-9-methoxy-2-oxa-1,3a,4,6,7,8,9,10,10a,10b-deca­hydro-3H-cyclo­hepta­[e]­indene-1,3,8-trione, C14H16O5, (III), and (1S*,2R*,9S*,10aR*)-9-methoxy-8-oxo-1,2,3,5,6,7,8,9,10,10a-deca­hydrobenzo­cyclo­octene-1,2-di­carboxyl­ic acid, C15H20O6, (IV), have been crystallographically characterized, allowing the determination of the relative configuration of the stereogenic centres. The poor quality of the di­carboxyl­ic acid crystals necessitated the use of synchrotron radiation.  相似文献   

13.
The crystal structures of three angiotensin-II receptor antagonists involving different spacer groups (CO, CONH and NHCO) between the aryl rings are presented, namely 2-{4-[(3-butyl-1,4-dioxo-2,3-di­aza­spiro­[4.4]­non-2-yl)­methyl]­benzoyl}benzoic acid, C26H28N2O5, (I), 2-{4-[(3-butyl-1,4-dioxo-2,3-di­aza­spiro­[4.4]­non-2-yl)­methyl]­benz­amido}benzoic acid, C26H29N3O5, (II), and 2-{4-[(3-butyl-1,4-dioxo-2,3-di­azaspiro­[4.4]­non-2-yl)­methyl]­anilino­carbonyl}benzoic acid monohydrate, C26H29N3O5·H2O, (III). The aryl rings of (II) are almost coplanar, in contrast with compounds (I) and (III). The conformation of (II) is induced by an intramolecular N—H⋯O hydrogen bond between the amide and carboxyl­ic acid groups.  相似文献   

14.
Kynostatin {KNI-272; systematic name: 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yl­oxy)-6-methyl­sulfanyl­methyl-5,8-dioxo-4,7-di­aza­nonanoyl]-N-tert-butyl-1,3-thia­zolane-4-carbox­amide}, a highly selective and potent HIV protease inhibitor containing allo­phenyl­norstatin [(2S,3S)-3-amino-2-hydroxy-4-phenyl­butyric acid], has been crystallized as the hydrate, C33H41N5O6S2·0.803H2O, from aqueous hexyl­ene glycol. The observed disorder of the phenyl group in the structure is related to the mode of hydration. The backbone conformation of the mol­ecule is twisted and the overall conformation of the free inhibitor is similar to that observed in its complex with HIV protease.  相似文献   

15.
3-Acetyl-1,6,7,12b-tetra­hydro­indolo­[2,3-a]­quinolizin-2(12H)-one, C17H16N2O2, consists of two symmetry-independent mol­ecules and each forms a layered structure stabilized by N—H⃛O and C—H⃛O hydrogen bonds. In 3-acetyl-6,7-di­hydro­indolo­[2,3-a]­quinolizin-4(12H)-one monohydrate, C17H14N2O2·H2O, the structure is stabilized by O—H⃛O, N—H⃛O and C—H⃛O hydrogen bonds, with the ordered water mol­ecule playing a crucial role in the self-assembly. Contribution from the weak interactions to the strong hydrogen-bonded network is a common feature in both structures.  相似文献   

16.
In order to correlate the reactivity and molecular structures of di­thio­carbamates, the crystal structures of 6-di­methyl­amino-5-nitro­pyrimidin-4-yl N,N-diethyl­di­thio­carbamate, C11H17N5O2S2, (Ia), and 6-methyl­amino-5-nitro­pyrimidin-4-yl N,N-diethyl­di­thio­carbamate, C10H15N5O2S2, (Ib), and of the product of thermolysis of (Ib), namely 4-diethyl­amino-6-methyl­amino-5-nitro­pyrimidinium chloride monohydrate, C9H16N5O2+·Cl·H2O, (II), have been determined from X-ray laboratory powder diffraction data. Conformational preferences in (Ia) and (Ib) were studied on the density functional theory (DFT) level. Deviation of the reaction centre of the mol­ecule from planarity and breakage of the secondary S⃛O contact cause switching between two alternative pathways of thermolysis.  相似文献   

17.
The title compound, μ-[1,3-bis(5-chloro-2-oxidobenzyl­idene­amino)­propan-2-olato(3−)]-O,N,O′:O′,N′,O′′-μ-(3,5-di­methyl­pyrazolato)-N:N′-dinickel(II), [Ni2(C17H13Cl2N2O3)(C5H7N2)], has crystallographic mirror symmetry. The Ni atoms in the dinuclear structure are linked symmetrically by the N atoms of the 3,5-di­methyl­pyrazole group and by the alkoxo O atom. Each NiII ion is coordinated by two N atoms and two O atoms, forming a square plane with trans-N2O2 geometry.  相似文献   

18.
The asymmetric unit of the title compound, [CuCl(C10H6NO2)(C14H12N2)], contains two monomeric copper mol­ecules, A and B. Each Cu atom is coordinated to one 2,9-di­methyl-1,10-phenanthroline (neocuproine) ligand via both N atoms, to one iso­quinoline-1-carboxyl­ate anion (IQC) via the N and one O atom, and to one Cl anion. The environment of the Cu atom is approximately square pyramidal, with the apical position occupied by an N atom of neocuproine. In mol­ecule A, the Cu atom is 0.301 (1) Å above the basal plane; this distance is 0.316 (1) Å in mol­ecule B. The crystal packing is characterized by several hydrogen bonds.  相似文献   

19.
The structures of two racemic thia­zolino­[2,3-a]­isoquinolinone S-oxides, i.e. 8,9-di­methoxy-2,3,5,6-tetra­hydro-10bH-thia­zolo­[2,3-a]­isoquinolin-3-one 1-oxide [C13H15NO4S, (IIa)] and 8,9-di­methoxy-10b-methyl-2,3,5,6-tetra­hydro-10bH-thia­zolo­[2,3-a]­isoquinolin-3-one 1-oxide [C14H17NO4S, (IIb)], are described. The thia­zolinone ring in (IIa) exists in an envelope conformation, while in (IIb), it assumes a half-chair conformation. In (IIa) and (IIb), the six-membered heterocyclic ring adopts an envelope conformation. The O atom at sulfur is oriented in a pseudo-axial position, whereas the H atom in (IIa) and the methyl group in (IIb), linked to the stereogenic C centre, occupy a bisectional position with respect to the partially saturated pyridine ring and a pseudo-axial position with respect to the thia­zolinone ring. In both structures, the S=O group and the substituent at the stereogenic C centre are trans with respect to one another. Intermolecular C—H⋯O hydrogen bonds are observed in the crystal lattice of (IIa) and (IIb).  相似文献   

20.
The asymmetric unit of the title one-dimensional coordination polymer, [Ni(C7H3NO4)(C5H5N)(H2O)2]n, contains a quino­linate dianion, a nickel(II) ion, two water mol­ecules and a pyridine mol­ecule. The pyridine-2,3-di­carboxyl­ate (quino­linate) ligands connect the nickel(II) ions in a head-to-tail fashion, resulting in the formation of a one-dimensional zigzag chain. Adjacent chains form pairs via an extensive network of hydrogen-bonding interactions. A weak C—H...O intermolecular hydrogen bond links neighboring pairs of chains, thus generating two-dimensional double-sheet layers that are stabilized viaπ–π-stacking interactions between adjacent quinolinate pyridyl rings.  相似文献   

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