Fluorenonophane chloro-benzene solvate: mol-ecular and crystal structures.
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ABSTRACT:
SUBMITTER: Dyakonenko VV
PROVIDER: S-EPMC8647744 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:The title compound, C34H38O8 (systematic name: 5,5'-diisopropyl-2,2',3,3'-tetra-meth-oxy-7,7'-dimethyl-2H,2'H-8,8'-bi-[naphtho-[1,8-bc]furan]-4,4'-diol), has been obtained from a gossypol solution in a mixture of dimethyl sulfate and methanol. The mol-ecule is situated on a twofold rotation axis, so the asymmetric unit contains one half-mol-ecule. In the mol-ecule, the hy-droxy groups are involved in intra-molecular O-H?O hydrogen bonds, and the two naphthyl fragments are inclined each to other by 83.8?(1)°. In the crystal, weak C-H?O and C-H?? inter-actions consolidate the packing, which exhibits channels with an approximate diameter of 6?Å extending along the c-axis direction. These channels are filled with highly disordered solvent mol-ecules, so their estimated scattering contribution was subtracted from the observed diffraction data using the SQUEEZE option in PLATON [Spek, A. L. (2015). Acta Cryst. C71, 9-18].
| S-EPMC4384568 | biostudies-literature
Project description:The crystal structure of the title compound, C32H39NO4, confirms the absolute configuration of the seven chiral centres in the mol-ecule. The molecule has a 1,1-dimethylprop-2-enyl substituent on the indole nucleus and this nucleus shares one edge with the five-membered ring which is, in turn, connected to a sequence of three edge-shared fused rings. The skeleton is completed by the 7,7-trimethyl-6,8-dioxabi-cyclo-[3.2.1]oct-3-en-2-one group connected to the terminal cyclohexene ring. The two cyclohexane rings adopt chair and half-chair conformations, while in the dioxabi-cyclo-[3.2.1]oct-3-en-2-one unit, the six-membered ring has a half-chair conformation. The indole system of the mol-ecule exhibits a tilt of 2.02?(1)° between its two rings. In the crystal, O-H?O hydrogen bonds connect mol-ecules into chains along [010]. Weak N-H?? inter-actions connect these chains, forming sheets parallel to (10-1).
| S-EPMC4645010 | biostudies-literature
Project description:The crystal structures of (E)-1-methyl-5-nitro-1H-imidazole-2-carbaldehyde O-benzyl-oxime, C12H12N4O3, (I), (E)-1-methyl-5-nitro-1H-imidazole-2-carb-alde-hyde O-(4-fluoro-benz-yl) oxime, C12H11FN4O3, (II), and (E)-1-methyl-5-nitro-1H-imidazole-2-carbaldehyde O-(4-bromo-benz-yl) oxime, C12H11BrN4O3, (III), are described. The dihedral angle between the ring systems in (I) is 49.66?(5)° and the linking Nm-C-C=N (m = methyl-ated) bond shows an anti conformation [torsion angle = 175.00?(15)°]. Compounds (II) and (III) are isostructural [dihedral angle between the aromatic rings = 8.31?(5)° in (II) and 5.34?(15)° in (III)] and differ from (I) in showing a near-syn conformation for the Nm-C-C=N linker [torsion angles for (II) and (III) = 17.64?(18) and 8.7?(5)°, respectively], which allows for the occurrence of a short intra-molecular C-H?N contact. In the crystal of (I), C-H?N hydrogen bonds link the mol-ecules into [010] chains, which are cross-linked by very weak C-H?O bonds into (100) sheets. Weak aromatic ?-? stacking inter-actions occur between the sheets. The extended structures of (II) and (III) feature several C-H?N and C-H?O hydrogen bonds, which link the mol-ecules into three-dimensional networks, which are consolidated by aromatic ?-? stacking inter-actions. Conformational energy calculations and Hirshfeld fingerprint analyses for (I), (II) and (III) are presented and discussed.
| S-EPMC5947808 | biostudies-other
Project description:The silver(I) amidinates bis-[?-N1,N2-bis-(propan-2-yl)benzamidinato-?2N1:N2]disilver(I), [Ag2(C13H19N2)2] or [Ag{PhC(N i Pr)2}]2 (1), and bis-(?-N1,N2-di-cyclohexyl-3-cyclo-propyl-propynamidinato-?2N1:N2)disilver(I), [Ag2(C18H27N2)2] or [Ag{cyclo-C3H5-C?C-C(NCy)2}]2 (2a), exist as centrosymmetric dimers with a planar Ag2N4C2 ring and a common linear coordination of the metal atoms in the crystalline state. Moiety 2a forms a co-crystal with the related lithium amidinate, namely bis-(?-N1,N2-di-cyclo-hexyl-3-cyclo-propyl-propynamidinato-?2N1:N2)disilver(I) bis-(?-N1,N2-di-cyclo-hexyl-3-cyclo-propyl-propynamidinato-?3N1,N2:N1)bis-(tetra-hydro-furan-?O)lithium(I) toluene monosolvate, [Ag2(C18H27N2)2][Li2(C18H27N2)2(C4H8O)2]·C7H8 or [Ag{cyclo-C3H5-C?C-C(NCy)2}]2[Li{cyclo-C3H5-C?C-C(NCy)2}(THF)]2·C7H8, composed as 2a × 2b × toluene. The lithium moiety 2b features a typical ladder-type dimeric structure with a distorted tetra-hedral coordination of the metal atoms. In the silver(I) derivatives 1 and 2a, the amidinate ligand adopts a ?-?N:?N' coordination, while it is a ?-?N:?N:?N'-coordination in the case of lithium derivative 2b.
| S-EPMC5137609 | biostudies-literature
Project description:The structures of two zinc complexes containing bidentate benzene-1,2-di-amine ligands are reported. (Benzene-1,2-di-amine-κ(2) N,N')di-chloro-idozinc, [ZnCl2(C6H8N2)], (I), displays a distorted tetra-hedral coordination sphere for the metal cation. The di-amine ligand and the Zn atom reside on a crystallographic mirror plane. In the 1:1 co-crystal salt trans-di-aqua-bis-(4,5-di-methyl-benzene-1,2-di-amine-κ(2) N,N')zinc chloride-4,5-di-methyl-benzene-1,2-di-amine (1/1), [Zn(C8H12N2)2(H2O)2]Cl2·2C8H12N2, (II), the zinc(II) complex cation exhibits a tetra-gonally distorted octa-hedral coordination sphere. The Zn atom sits on a crystallographically imposed inversion center and the di-amine ligands are tilted 30.63 (6)° with respect to the ZnN4 plane. Both complexes exhibit extensive hydrogen bonding. In (I), a stacked-sheet extended structure parallel to (101) is observed. In (II), the co-crystallized di-amine is hydrogen-bonded to the complex cation via O-H⋯N and N-H⋯N linkages. These units are in turn linked into planes along (200) by O-H⋯Cl and N-H⋯Cl hydrogen bonds.
| S-EPMC4992933 | biostudies-literature
Project description:The crystal structures of di-chlorido-palladium(II) complexes bearing 2-methyl- and 2-phenyl-8-(di-phenyl-phosphan-yl)quinoline, namely, di-chlorido-[8-(di-phenyl-phosphan-yl)-2-methyl-quinoline-κ2 N,P]palladium(II), [PdCl2(C22H18NP)] (1) and di-chlorido-[8-(di-phenyl-phosphan-yl)-2-phenyl-quinoline-κ2 N,P]palladium(II), [PdCl2(C27H20NP)] (2), were analyzed and compared to that of the 8-(di-phenyl-phosphan-yl)quinoline (PQH) analogue (3). In all three complexes, the phosphanyl-quinoline moiety acts as a bidentate P,N-donating chelate ligand. In the PQH complex (3), the PdII center has a typical planar coordination environment; however, both the methyl- and phenyl-substituted phosphanyl-quinoline (PQMe and PQPh, respectively) complexes (1) and (2) exhibit a considerable tetra-hedral distortion around the PdII center, as parameterized by the τ4 values of 0.1555 (4) and 0.1438 (4) for (1) and (2), respectively. The steric inter-action from the substituted group introduced at the 2-position of the quinoline ring enforces the cis-positioned Cl ligand to be displaced from the ideal coordination plane. Also, the ideally planar phosphanyl-quinoline five-membered chelate ring shows a large bending deformation by the displacement of the PdII center from the quinoline plane. In addition, in the phenyl-substituted complex (3), the coordinating quinolyl and the substituted phenyl rings are not co-planar to each other, having a dihedral angle of 33.08 (7)°. This twist conformation prohibits any inter-molecular π-π stacking inter-action between the quinoline planes, which is observed in the crystals of complexes (1) and (2).
| S-EPMC7784056 | biostudies-literature
Project description:The structures of three salts derived from clozapine, 8-chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine, are reported, namely, clo-za-pin-ium 3,5-di-nitro-benzoate dimethyl sulfoxide monosolvate, C18H20ClN4 (+)·C7H3N2O6 (-)·C2H6OS, (I), where the dimethyl sulfoxide component is disordered over two sets of atomic sites having occupancies 0.627?(2) and 0.373?(2); clo-za-pin-ium hydrogen maleate 0.21-hydrate, C18H20ClN4 (+)·C4H3O4 (-)·0.21H2O, (II), and clozapinium 2-hy-droxy-benzoate, C18H20ClN4 (+)·C7H5O3 (-), (III). In all three salts, the protonation site is the methyl-ated N atom of the piperazine ring, and the dimensions and conformations of the fused tricyclic system are very similar. However, differences are apparent in the piperazine component: in both compounds (II) and (III), the unprotonated N atom of this ring has a pyramidal geometry, but in compound (I) this atom has a planar geometry. In compound (III), both N-substituents in this ring occupy equatorial sites, but in compound (II) the fused tricyclic system occupies an axial site of the piperazine ring. The independent components of compound (I) are linked within the selected asymmetric unit by a combination of N-H?O and C-H?O hydrogen bonds, and these hydrogen-bonded aggregates are linked into chains by an aromatic ?-? stacking inter-action. In compound (II), the components are linked into sheets by a combination of O-H?O, N-H?O and C-H?O hydrogen bonds, and in compound (III), a combination of N-H?O, C-H?O and C-H?N hydrogen bonds links the components into a three-dimensional framework structure. Comparisons are made with some similar compounds.
| S-EPMC4438793 | biostudies-literature
Project description:The title compound DBNB, C24H20N2O6, has been crystallized and studied by X-ray diffraction, spectroscopic and computational methods. In the title mol-ecule, which is based on a 1,4-distyryl-2,5-di-meth-oxy-benzene core with p-nitro-substituted terminal benzene rings, the dihedral angle between mean planes of the central fragment and the terminal phenyl ring is 16.46 (6)°. The crystal packing is stabilized by π-π inter-actions. DFT calculations at the B3LYP/6-311 G(d,p) level of theory were used to compare the optimized structures with the experimental data. Energy parameters, including HOMO and LUMO energies, their difference, and vertical excitation and emission energies were obtained.
| S-EPMC7273981 | biostudies-literature
Project description:The reaction of tetra-kis-(all-yloxy)calix[4]arene with the first-generation Grubbs catalyst, followed by catalytic hydrogenation, gave the novel bis-calixarene 15,20,46,51,64,69,74,79-octa-oxatridecacyclo[32.28.8.8(3,28).1(13,53).1(22,44).0(9,14).0(21,26).0(38,70).0(40,45).0(52,57).0(59,63).0(7,80).0(32,73)]octa-conta-1(63),3,5,7(80),9(14),10,12,21,23,25,28(73),29,31,34,36,38(70),40,42,44,52,54,56,59,61-tetra-cosa-ene benzene monosolvate, C72H72O8·C6H6. The structure consists of two calix[4]arene units connected by four-carbon chains at each of the four O atoms on their narrow rims, to form a cage. Each of the calix[4]arene units has a flattened cone conformation in which two of the opposite aryl groups are closer together and nearly parallel [dihedral angle between planes = 7.35?(16)°], and the other two aryl groups are splayed outward [dihedral angle between planes = 72.20?(8)°]. While the cavity contains no solvent or other guest mol-ecule, there is benzene solvent mol-ecule in the lattice. Two of the alkyl linking arms were disordered over two conformations with occupancies of 0.582?(3)/0.418?(3) and 0.33?(4)/0.467?(4). They were constrained to have similar metrical and thermal parameters.
| S-EPMC3772447 | biostudies-literature
Project description:The complete mol-ecule of the binuclear title complex, bis-[?-1H-1,2,4-triazole-5(4H)-thione-?2 S:S]bis-{(thio-cyanato-?S)[1H-1,2,4-triazole-5(4H)-thione-?S]silver(I)}, [Ag2(SCN)2(C2H3N3S)4], is generated by crystallographic inversion symmetry. The independent triazole-3-thione ligands employ the exocyclic-S atoms exclusively in coordination. One acts as a terminal S-ligand and the other in a bidentate (?2) bridging mode to provide a link between two AgI centres. Each AgI atom is also coordinated by a terminal S-bound thio-cyanate ligand, resulting in a distorted AgS4 tetra-hedral coordination geometry. An intra-molecular N-H?S(thio-cyanate) hydrogen bond is noted. In the crystal, amine-N-H?S(thione), N-H?N(triazol-yl) and N-H?N(thio-cyanate) hydrogen bonds give rise to a three-dimensional architecture. The packing is consolidated by triazolyl-C-H?S(thio-cyanate), triazolyl-C-H?N(thiocyanate) and S?S [3.2463?(9)?Å] inter-actions as well as face-to-face ?-? stacking between the independent triazolyl rings [inter-centroid separation = 3.4444?(15)?Å]. An analysis of the calculated Hirshfeld surfaces shows the three major contributors are due to N?H/H?N, S?H/H?S and C?H/H?C contacts, at 35.8, 19.4 and 12.7%, respectively; H?H contacts contribute only 7.6% to the overall surface.
| S-EPMC6944082 | biostudies-literature