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Diethyl 6,13-dioxo-5,7,12,13b,13c,14-hexa-hydro-6H,13H-5a,6a,12a,13a-tetra-azabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-13b,13c-dicarboxyl-ate 1,2-dichloro-ethane solvate.

ABSTRACT: In the title inclusion compound, C(26)H(26)N(4)O(6)·C(2)H(4)Cl(2), the solvent mol-ecule occupies a cavity inside the clip-type mol-ecule which is based on the glycoluril skeleton with two ethyl acetate substituents on the convex face of the glycoluril system. The dihedral angle between the aromatic rings of the host is 43.59 (4)° and the centroid-centroid distance is 6.741 (5) Å. The 1,2-dichloro-etane mol-ecule adopts a gauche conformation enabling it to participate in C-H⋯π inter-actions with the host. The packing motif in the title compound differs from that observed in the crystal structures of the host and in the benzene solvate. The host mol-ecules are linked into tapes by π-π stacking inter-actions (centroid-centroid distance = 3.733 Å) and are further assembled into layers via C-H⋯O inter-actions. One of the ethyl groups is disorded over two positions with site-occupancy factors of 0.702 (14) and 0.298 (14).

SUBMITTER: Liu HX

PROVIDER: S-EPMC2970980 | biostudies-literature |

REPOSITORIES: biostudies-literature

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13b,13c-Di-2-pyridyl-5,7,12,13b,13c,14-hexa-hydro-6H,13H-5a,6a,12a,13a-tetra-azabenz[5,6]azuleno[2,1,8-ija]benz[f]azulene-6,13-dione methanol hemisolvate.

Project description:The title compound, C(30)H(24)N(6)O(2)·0.5CH(3)OH, a glycoluril derivative with two pyridine substituents on the convex face of the glycoluril system, is an important inter-mediate for the synthesis of more complex glycoluril derivatives. The compound crystallizes with two independent mol-ecules in the asymmetric unit, one of which exhibits disorder of one benzene ring over two orientations with refined site occupancy factors 0.65?(4):0.35?(4). The crystal structure contains several short C-H?O contacts, and the methanol mol-ecule forms an O-H?O hydrogen bond to one of the glycoluril mol-ecules.

| S-EPMC2915209 | biostudies-literature

Crystal structure of 15-(naphthalen-1-yl)-7,7a,8,9,10,11-hexa-hydro-6a,12a-(methano-epoxy-methano)-indolizino[2,3-c]quinoline-6,13(5H)-dione.

Project description:In the title compound, C27H24N2O3, the dihedral angle between the mean planes of the di-hydro-furan and 3,4-di-hydro-quinoline ring systems is 70.65 (9)°. The di-hydro-furan ring adopts an envelope conformation with the C atom adjacent to the methyl-ene C atom of the pyrrolidine ring as the flap. The five-membered pyrrolidine ring adopts a twist conformation on the N-C(tetra-substituted) bond. In the crystal, mol-ecules are linked via pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif. The dimers are linked via pairs of C-H⋯O hydrogen bonds, forming ribbons enclosing R 2 (2)(12) ring motifs lying in a plane parallel to (01-1).

| S-EPMC4350735 | biostudies-literature

5a-Butyl-1,3,8,10-tetra-chloro-7,13-bis-(4-nitro-benzo-yl)-5a,6a,12a,12b-tetra-hydro-7H,13H-thieno[2,3-b:4,5-b']bis-(1,4-benzoxazine).

Project description:The title compound, C(34)H(24)Cl(4)N(4)O(8)S, is a linear penta-cyclic system formed of two substituted benzoxazinyl groups fused to 2-n-butyl-tetra-hydro-thio-phene. The oxazine ring, which is fused to the n-butyl-substituted side of the thio-phene ring, is in a boat conformation. The other fused oxazine ring and the tetra-hydro-thiene ring are each in an envelope conformation. The bridgehead C atom ? to both the S and N atoms forms the flap of each envelope. This results in a twist of the penta-cyclic system such that the dihedral angle between the terminal dichloro-benzene rings is 82.92?(8)°. In the crystal, inversion-related mol-ecules form a weakly hydrogen-bonded dimer, with two C-H?O inter-actions between an H atom on the oxazine ring and an amide O atom. Additionally, C-H?O inter-actions occur between an H atom on a screw-related nitro-benzene ring and an O atom on the nitro-benzene ring of one mol-ecule. One of the Cl atoms and the butyl group are disordered over two sets of sites with occupancy ratios of 0.94?(2):0.06?(2) and 0.624?(4):0.376?(4), respectively.

| S-EPMC3435675 | biostudies-literature

6H,13H-5,12:7,14-Dimethano-dinaphtho-[2,3-d:2,3-i][1,3,6,8]tetra-azecine.

Project description:In the title compound, C(24)H(20)N(4), obtained through the condensation of naphthalene-2,3-diamine with formaldehyde in methanol, the mol-ecule is located on a special position of site symmetry -4. Due to symmetry considerations, the aromatic rings are strictly perpendicular to each other. In the crystal, mol-ecules are linked by pairs of C-H?? inter-actions into columns along [110].

| S-EPMC3344019 | biostudies-literature

2,9-Dimethyl-6H,13H-5:12,7:14-dimethano-dibenzo[d,i][1,3,6,8]tetraazecine.

Project description:In the title structure, C(18)H(20)N(4), the aromatic rings are almost orthogonal [81.6?(2)°]. The mol-ecule has symmetry 2 since it is situated on a crystallographic twofold axis. There are only weak inter-molecular inter-actions present in the structure, notably C-H??-electron ring inter-actions. The (1)H and (13)C NMR spectra are in accordance with the X-ray structure analysis.

| S-EPMC2970222 | biostudies-literature

2,9-Dichloro-6H,13H-5:12,7:14-di-methano-dibenzo[d,i][1,3,6,8]tetra-azecine.

Project description:The title compound, C(16)H(14)Cl(2)N(4), is isomorphous with 2,9-dimethyl-6H,13H-5:12,7:14-dimethano-dibenzo[d,i]-[1,3,6,8]tetra-azecine [Rivera et al. (2009 ▶). Acta Cryst. E65, o2553] and has twofold symmetry, with two carbon atoms located on a twofold axis. Only van der Waals forces occur between molecules in the crystal. In the isomorphous compound the crystal structure is stabilized by weak C-H⋯π inter-actions.

| S-EPMC3200957 | biostudies-literature

DNA Methylome and 3D Chromatin Landscape of Cell Types Across the Mouse Brain [12I-13A-13B]

Project description:Illustrating the cellular architecture of the mammalian brain is critical to understanding its diverse functions and complex animal behaviors. With support from NIMH and NINDS as part of the BRAIN Initiative Cell Census Network (BICCN), the Center for Epigenomics of the Mouse Brain Atlas (CEMBA) applied single nucleus methylation sequencing in 117 brain funtional regions across the whole adult male P56 C57BL/6J mouse brain. In each major brain regions, we identified distinct cell clusters and formed them in a hierarchical taxonomy. These clusters include known primary brain cell types and possible sub-types. We use these data to identify the epigenomic characteristics and to define specific regulatory elements for each cell cluster. We integrate the single cell methylome with single cell gene expression and chromatin accessibility profiles from the same brain region to further identify potential enhancers and their corresponding genes for several neuronal cell types. By brain region spacial comparisons, we found spatial specificity among excitatory neuronal clusters within the same cortical layer. We identify brain-region-specific transcription factors that may regulate cortical region development of excitatory neurons. These data define the landscape of cell type and spatial heterogeneity in the mouse brain and the underlining regulatory epigenomic basis.

2023-05-21 | GSE232768 | GEO

9-Meth-oxy-6a,11a-dimethyl-6a,11a-dihydro-6H-1-benzofuro[3,2-c]chromen-3-ol from Dalbergia oliveri.

Project description:The title compound, commonly known as (+)-(6aS,11aS)-medicarpin, C(16)H(14)O(4), was isolated from Dalbergia oliveri and displays a rigid mol-ecule consisting of four fused rings. The benzofuran system is inclined at an angle of 76.49?(2)° with respect to the chroman unit. The compound exists as a polymeric chain arising from inter-molecular O-H?O bonding.

| S-EPMC2970239 | biostudies-literature

2,17-Dichloro-8,9,10,11-tetra-hydro-19H-dibenzo[k,n][1,10,4,7]dioxadiaza-cyclo-penta-decine-7,12(6H,13H)-dione.

Project description:In the crystal structure of the title compound, C(19)H(18)Cl(2)N(2)O(4), N-H?O hydrogen bonds link the mol-ecules into infinite chains along the b axis. The structure also features weak C-H?O and C-H?Cl hydrogen bonds and C-H?? and (lone pair)?? inter-actions [Cl?centroid = 3.5871?(7)?Å]. An intra-molecular N-H?O bond occurs.

| S-EPMC3379293 | biostudies-literature

Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexa-hydro-6H,11aH-thio-chromeno[3,4-b]pyrrolizine-6a--carbox-ylate.

Project description:In the title compound, C22H23NO2S, the inner pyrrolidine ring (A) adopts an envelope conformation with the methine C atom opposite the fused C-N bond as the flap. The thio-pyran ring (C) has a half-chair conformation and its mean plane is inclined to the fused benzene ring by 1.74 (11)°, and by 60.52 (11)° to the mean plane of pyrrolidine ring A. In the outer pyrrolidine ring (B), the C atom opposite the fused C-N bond is disordered [site-occupancy ratio = 0.427 (13):0.573 (13)] and both rings have envelope conformations, with the disordered C atom as the flap. The planes of the phenyl ring and the benzene ring of the thio-chromane unit are inclined to one another by 65.52 (14)°. In the crystal, mol-ecules are linked by a pair of C-H⋯O hydrogen bonds forming inversion dimers.

| S-EPMC4571432 | biostudies-literature

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