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Diethyl 2-tert-butyl-4,11-dioxo-2,3-di-hydro-cis-1H,5H,10H-2,3a,4a,10a,11a-penta-azabenzo[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxyl-ate.

ABSTRACT: In the title mol-ecule, C(24)H(31)N(5)O(6), the two ethyl fragments are each disordered over two conformations [occupancy ratios 0.58 (13)/0.42 (13) and 0.56 (12)/0.44 (12)]. The crystal packing exhibits inter-molecular non-classical C-H⋯O hydrogen bonds and π-π inter-actions between benzene rings [centroid-centroid distances = 3.836 (5) Å].

SUBMITTER: Zhu Y

PROVIDER: S-EPMC2979957 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Diethyl 7,8-dibromo-4,11-dioxo-11b,11c-dihydro-5H,10H-2-oxa-3a,4a,10a,11a-tetra-azabenz[f]indeno[2,1,7,7a-ija]azulene-11b,11c-dicarboxyl-ate.

Project description:The title compound, C(20)H(20)Br(2)N(4)O(7), is an inter-mediate for mol-ecular clips. The seven- and six-membered rings have chair conformations, while the five-membered rings adopt envelope conformations. In the crystal structure, weak C-H?O and C-H?Br inter-actions link the mol-ecules into a three-dimensional network. The eth-oxy and ethyl groups are disordered over two orientations, with occupancy ratios of 0.735?(16):0.265?(16) and 0.51?(2):0.49?(2), respectively.

| S-EPMC2969905 | biostudies-other

Diethyl 2-tert-butyl-6,9-dibromo-4,11-dioxo-5,10-dihydro-cis-1H,3H,4H,11H-2-azo-3a,4a,10a,11a-tetra-aza-benz[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxyl-ate.

Project description:In the title compound, C(24)H(29)Br(2)N(5)O(6), a glycoluril derivative, the 1,4-dibromo-benzene ring is fused to the seven-membered ring of the glycoluril unit containing two N atoms. The two five-membered rings in the glycoluril unit are approximately planar and the dihedral angle between them is 69.8 (2)°. The six-membered ring containing three N atoms adopts a chair conformation. The crystal packing is stabilized by an inter-molecular non-classical C-H⋯O hydrogen bond and a weak C-H⋯π inter-action. Both of the ester groups are found to be disordered over two positions. The occupancies of the disordered positions were refined to 0.73(1):0.27(1) and 0.56(1):0.44(1).

| S-EPMC2914997 | biostudies-literature

Diethyl 1,4-dioxo-1,2,2a,3,4,10b-hexahydro-5H,10H-2,3,4a,10a-tetraaza-benzo[g]cyclopenta[cd]azulene-2a,10b-dicarboxylate.

Project description:In the title compound, C(18)H(20)N(4)O(6), the dihedral angle between the two fused five-membered rings in the glycoluril unit is 64.42?(2)°. The crystal structure features inter-molecular N-H?O and C-H?O interactions. An intramolecular C-H?O contact is also present.

| S-EPMC2977778 | biostudies-literature

Elucidation of structural and antigenic properties of pneumococcal serotype 11A, 11B, 11C, and 11F polysaccharide capsules.

Project description:Despite the emerging impact of serogroup 11 serotypes in Streptococcus pneumoniae epidemiology, the structures of serogroup 11 capsule types have not been fully elucidated, particularly the locations of O-acetyl substitutions. Here, we report the complete structures of the serotype 11B, 11C, and 11F polysaccharides and a revision to the serotype 11A capsular polysaccharide using nuclear magnetic resonance (NMR). All structures shared a linear, tetrasaccharide backbone with a pendant phosphopolyalcohol. Three of four saccharides are conserved in all serotypes. The individual serotype capsules differed in the identity of one saccharide, the pendant phosphopolyalcohol, and the O-acetylation pattern. Though the assigned locations of O-acetate substitutions in this study differed from those of previous reports, our findings were corroborated with strong correlations to serology and genetics. We examined the binding of serotyping sera to serogroup 11 polysaccharides by using flow cytometry and an inhibition-type enzyme-linked immunosorbent assay (ELISA) and found that de-O-acetylation of capsular polysaccharides by mild hydrolysis decreases its immunoreactivity, supporting the crucial role of O-acetylation in the antigenicity of these polysaccharides. Due to strong correlations between polysaccharide structures and capsule biosynthesis genes, we were able to assign target substrates for the O-acetyltransferases encoded by wcwC, wcwR, wcwT, and wcjE. We identified antigenic determinants for serogroup 11 serotyping sera and highlight the idea that conventional serotyping methods are not capable of recognizing all putative variants of S. pneumoniae serogroup 11.

| S-EPMC3187391 | biostudies-literature

Staphylococcus aureus VRSA-11B is a constitutive vancomycin-resistant mutant of vancomycin-dependent VRSA-11A.

Project description:Vancomycin-resistant Staphylococcus aureus VRSA-10 was isolated in 2009, whereas VRSA-11A and VRSA-11B were isolated from the same patient in 2010. Growth curves and determination of the nature of the peptidoglycan precursors and of the VanX d,d-dipeptidase activity in the absence and in the presence of vancomycin indicated that vancomycin resistance was inducible in VRSA-10, that VRSA-11A was partially dependent on glycopeptide for growth, and that VRSA-11B was constitutively resistant. Both VRSA-11A and -11B harbored an insertion sequence, ISEf1, at the same locus in the vanX-vanY intergenic region of Tn1546 and an S(183)A mutation in the chromosomal d-alanyl:d-alanine ligase (Ddl). This substitution has been shown to be responsible for a drastic diminution of the affinity of the enzyme for d-Ala at subsite 1 in Escherichia coli DdlB. VRSA-11B exhibited an additional mutation, P(216)T, in the transcriptional regulator VanR, most probably associated with constitutive expression of vancomycin resistance. It is thus likely that VRSA-11B is a constitutive derivative of VRSA-11A selected during prolonged vancomycin therapy. Synthesis of peptidoglycan precursors ending in d-Ala-d-lactate was responsible for oxacillin susceptibility of VRSA-11A and VRSA-11B despite the presence of a wild-type mecA gene in both strains.

| S-EPMC3421854 | biostudies-literature

2-Ethyl-6-(2-pyrid-yl)-5,6,6a,11b-tetra-hydro-7H-indeno[2,1-c]quinoline.

Project description:The title compound, C(23)H(22)N(2), was obtained using the three-component imino Diels-Alder reaction via a one-pot condensation between anilines, ?-pyridine-carboxy-aldehyde and indene using BF(3)·OEt(2) as the catalyst. The mol-ecular structure reveals the cis-form as the unique diastereoisomer. The crystal structure comprises one-dimensional zigzag ribbons connected via N-H?N hydrogen bonds. C-H?? inter-actions also occur.

| S-EPMC2983536 | biostudies-literature

Crystal structure of 2-(11-oxo-10H,11H-indeno-[1,2-b]chromen-10-yl)-2,3-di-hydro-1H-indene-1,3-dione.

Project description:In the title mol-ecule, C25H14O4, the fused-ring system consisting of four rings is approximately planar, with a dihedral angle of 9.62?(5)° between the planes of the indene ring system and the benzene ring. The di-hydro-indene-1,3-dione unit makes a dihedral angle of 63.50?(2)° with the mean plane of the fused-ring system. A weak C-H?O inter-action organizes the mol-ecules into a helical chain along the b axis. In addition, there is a ?-? stacking inter-action between the five-membered rings of adjacent fused-ring systems, with a centroid-centroid distance of 3.666?(1)?Å.

| S-EPMC4420077 | biostudies-literature

(±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octa-hydro-phenanthrene-2,6-dicarbonitrile.

Project description:The anti-inflammatory and cytoprotective tricyclic title compound, C(21)H(18)N(2)O(2), also known as TBE-31, crystallizes with two nearly superimposable mol-ecules in the asymmetric unit. In both mol-ecules, the three ring systems conform to an envelope-chair-planar arrangement. The central ring, in a cyclohexane chair conformation, contains an axial ethynyl group that bends slightly off from a nearby axial methyl group because of the 1,3-diaxial repulsion between the two groups. In the crystal, weak C-H?N and C-H?O inter-actions form chains along [001].

| S-EPMC3515197 | biostudies-literature

Diethyl 2,6-(2,4-dichloro-phen-yl)-4,8-dioxo-2,3,6,7-tetra-hydro-1H,5H-2,3a,4a,6,7a,8a-hexa-azacyclo-penta-[def]fluorene-8b,8c-dicarboxyl-ate.

Project description:The title mol-ecule, C(28)H(28)Cl(4)N(6)O(6), is built up from four fused rings, viz. two nearly planar imidazole five-membered rings which adopt envelope conformations with the C=O groups at the flap position, and two triazine six-membered rings which adopt chair conformations. Each six-membered ring has a 2,4-dichloro-benzyl substituent attached to an N atom. In the mol-ecule, the two ethyl groups are each disordered between two orientations in 0.784 (16)/0.216 (16) and 0.631 (10)/0.37 (10) ratios. Weak inter-molecular C-H⋯O hydrogen bonds help to stabilize the crystal packing.

| S-EPMC2968845 | biostudies-literature

4,4'-[8b,8c-Bis(ethoxycarbonyl)-4,8-dioxo-2,3,5,6-tetra-hydro-1H,4H-2,3a,4a,6,7a,8a-hexa-azacyclo-penta-[def]fluorene-2,6-diyl]dipyridinium bis-(tetra-fluorido-borate).

Project description:In the title compound, C(26)H(32)N(8)O(6) (2+)·2BF(4) (-), the cation is built up from four fused rings, viz. two nearly planar imidazole rings and two triazine rings exhibiting chair conformations. One eth-oxy group is disordered between two positions in an approximate ratio 3:2. The F atoms of the two anions are each rotationally disordered between two orientations in the same 3:2 ratio. The crystal structure is stabilized by inter-molecular N-H?O, C-H?F and N-H?F inter-actions.

| S-EPMC2960665 | biostudies-literature

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