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Tetra-methyl 1,1,2-triphenyl-2H-1λ-phosphole-2,3,4,5-tetra-carboxyl-ate.

ABSTRACT: The title compound, C(30)H(27)O(8)P (1), was formed as one of two products {(1) and (2) [Krawczyk et al. (2010 ▶). Acta Cryst. E66 (cv2753)]} in the reaction of dimethyl acetyl-enedicarboxyl-ate with triphenyl-phosphine. The mol-ecule of (1) consists of a five-membered ring, in which the P atom is incorporated. One of the phenyl groups of the triphenyl-phosphine migrated to a vicinal C atom during the reaction. The five-membered ring of (1) is corrugated [r.m.s. deviation = 0.0719 (8) Å], whereas that in compound (2) is planar, the r.m.s. deviation being only 0.009 (2) Å.

SUBMITTER: Krawczyk KK

PROVIDER: S-EPMC3008977 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Tetra-methyl anthracene-2,3,6,7-tetra-carboxyl-ate-tetra-methyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetra-carboxyl-ate (1/1).

Project description:In the title co-crystal, C(22)H(16)O(10)·C(22)H(18)O(8), the independent tetra-methyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetra-carboxyl-ate, (I), and tetra-methyl anthracene-2,3,6,7-tetra-carboxyl-ate, (II), components occupy separate crystallographic inversion centers. In (II), the dihedral angles between the mean aromatic plane and the two independent carboxyl-ate planes are 41.32 (10) and -38.35 (10)°. The methyl-carboxyl-ate groups of (I) are disordered, with each resolvable into two groups. In the least disordered carboxyl-ate, the apparent angles between the mean aromatic plane and the two partial carboxyl-ate planes [site occupations = 0.510 (3) and 0.490 (3)] are 16.8 (3) and 23.3 (3)°. In the highly disordered group, the apparent angles between the mean aromatic plane and the two partial carboxyl-ate planes [site occupations = 0.510 (3) and 0.490 (3)] are 78.3 (3) and -74.1 (3)°. In addition, this extreme disorder leads to an artificially elongated C(aromatic)-C(carbox-yl) bond.

| S-EPMC3414986 | biostudies-literature

Methyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C(11)H(8)O(4), features an almost planar mol-ecule (r.m.s. deviation = 0.033?Å for all non-H atoms). In the crystal, the mol-ecules are linked via C-H?O hydrogen bonds, forming two-dimensional networks lying parallel to (1-21).

| S-EPMC3470378 | biostudies-literature

Penta-fluoro-phenyl (3R,4R,5S)-5-{[(3R,4R,5S)-5-azido-methyl-3,4-dimeth-oxy-2,3,4,5-tetra-hydro-furan-3-carboxamido]-meth-yl}-3,4-dimeth-oxy-2,3,4,5-tetra-hydro-furan-3-carboxyl-ate.

Project description:The title compound, C(22)H(25)F(5)N(4)O(9), is a stable penta-fluoro-phenyl ester inter-mediate in the synthesis of novel homo-oligomeric structures containing branched carbon chains. The structure is epimeric to the previously characterized dimeric penta-fluoro-phenyl ester with stereochemistry (3R,4R,5R), which was synthesized using d-ribose as starting material. The crystal structure of the title mol-ecule removes any ambiguities arising from the relative stereochemistries of the six chiral centres. Two hydrogen bonds, bifurcating from the NH group, stabilize the crystal: one intra-molecular and one inter-molecular, both involving O atoms of the meth-oxy groups. The asymmetric unit contains two independent mol-ecules not related by any pseudo-symmetry operators. The major conformational differences are localized, leading to one mol-ecule being extended compared to the other. The collected crystal was twinned (twin ratio is 0.939:0.061), and the azide group is positionally disordered over two positions in one mol-ecule [occupancy ratio 0.511?(18):0.489?(18)].

| S-EPMC3009349 | biostudies-literature

Methyl 4-hy-droxy-2-meth-oxy-carbonyl-methyl-1,1-dioxo-1,2-dihydro-1λ,2-benzothia-zine-3-carboxyl-ate.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(13)H(13)NO(7)S, which have almost identical geometries. The thia-zine ring adopts a sofa conformation in both mol-ecules and the mol-ecular conformations are stabilized by intramolecular O-H⋯O hydrogen bonds. Inter-molecular C-H⋯O hydrogen bonds stabilize the crystal packing.

| S-EPMC3200958 | biostudies-literature

Methyl 2-methyl-2H-1,2,3-triazole-4-carboxyl-ate.

Project description:In the title compound, C(5)H(7)N(3)O(2), all non-H atoms lie in a common plane, with a maximum deviation of 0.061?(2)° for the ester methyl C atom. The structure is stabilized by inter-molecular C-H?O hydrogen bonds.

| S-EPMC2977234 | biostudies-other

Methyl 3,5,5,6,8,8-hexa-methyl-5,6,7,8-tetra-hydro-naphthalene-2-carboxyl-ate (AHTN-COOMe).

Project description:Crystals of the title compound, C(18)H(26)O(2), were grown from ethyl acetate. Due to the racemic precursor, the title compound is also obtained as a racemate. Disorder was observed during structure refinement, originating from two possible half-chair conformations of the non-aromatic ring. The disorder was refined by introducing split positions in the cyclo-hexane ring regarding the two possible R and S-enantiomers at the chiral CH group [ratio 0.744?(3):0.256?(3)]. The crystal structure features pairs of inversion-related molecules connected by pairs of non-classical C-H?O hydrogen bonds.

| S-EPMC3051644 | biostudies-literature

Tetra-methyl biphenyl-2,3,3',4'-tetra-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(20)H(18)O(8), contains two mol-ecules with small geometric differences. The dihedral angles between the benzene rings are 62.94?(12) and 59.99?(12)°. The dihedral angles between the carboxylate groups in the 2- and 3-positions are 81.72?(13) and 65.54?(15)°, respectively. However, the dihedral angles between the carboxylate groups in the 3' and 4'-positions are 67.24?(15) and 59.98?(17)°, respectively.

| S-EPMC2960517 | biostudies-other

Methyl 4-eth-oxy-2-methyl-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide.

Project description:In the crystal structure of the title compound, C(13)H(15)NO(5)S, the mol-ecules exhibit weak S=O?H-C and C=O?H-C inter-molecular inter-actions and arrange themselves into centrosymmetric dimers by means of ?-? inter-actions (ring centroids are separated by 3.619?Å, while the closest C?C contacts are 3.514?Å). 1,2-Benzothia-zines of this kind have a range of biological activities and are used as medicines in the treatment of inflammation and rheumatoid arthritis.

| S-EPMC2962229 | biostudies-literature

1-Methyl-1,2,3,4-tetra-hydro-carbolin-2-ium-3-carboxyl-ate.

Project description:The title compound, C(13)H(14)N(2)O(2), is a natural product isolated from Cicer arietinum L. (chickpea). The benzene ring and pyrrole rings display planar conformations and the piperidine ring has a half-chair conformation. Inter-molecular C-H⋯π inter-actions between a methyl H atom and the pyrrole ring of an adjacent mol-ecule are present in the crystal structure.

| S-EPMC2979936 | biostudies-literature

Methyl 4-hydr-oxy-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide.

Project description:The asymmetric unit of the title compound, C(10)H(9)NO(5)S, contains two independent mol-ecules. The heterocyclic thia-zine rings in both mol-ecules adopt half-chair conformations, with the S atoms in each mol-ecule displaced by 0.455?(3) and 0.539?(3)?Å and the N atoms displaced in the opposite direction by 0.214?(3) and 0.203?(3)?Å, from the planes defined by the remaining ring atoms. The crystal structure is stabilized by O-H?O, N-H?O and C-H?O hydrogen bonds involving both inter- and intra-molecular inter-actions.

| S-EPMC2959412 | biostudies-literature

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