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2-[2-(3-Methyl-but-oxy)-5-nitro-benz-amido]-acetic acid dimethyl sulfoxide monosolvate.

ABSTRACT: In the title compound, C(14)H(18)N(2)O(6)·C(2)H(6)OS, the -C(O)NHCH(2)CO(2)H and -O(CH(2))(2)CH(CH(3))(2) substitutents of the aromatic ring are positioned such that the -NH- group is hydrogen-bond donor to the ether O atom of the other substituent. The dimethyl sulfoxide solvent mol-ecule is linked to the carb-oxy-lic acid group by an O-H⋯O hydrogen bond.

SUBMITTER: Yang YX

PROVIDER: S-EPMC3393976 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Alternariol 9-O-methyl ether dimethyl sulfoxide monosolvate.

Project description:The title compound (systematic name3,7-dihy-droxy-9-meth-oxy-1-methyl-6H-benzo[c]chromen-6-one dimethyl sulfoxide monosolvate), C15H12O5·C2H6OS, was isolated from an unidentified endophytic fungus (belonging to class Ascomycetes) of Taxus sp. In the crystal, both the alternariol 9-O-methyl ether (AME) and the dimethyl sulfoxide (DMSO) mol-ecules exhibit crystallographic mirror symmetry. One of the hy-droxy groups makes bifurcated hydrogen bonds, viz. an intra-molecular bond with the carbonyl group and an inter-molecular bond with the carbonyl group in an inversion-related AME mol-ecule. In the crystal, the AME mol-ecules are organized into stacks parallel with the b axis by ?-? inter-actions between centrosymmetrically related mol-ecules [the distance between the centroid of the central ring and the centroid of the meth-oxy-substituted benzene ring in the next mol-ecule of the stack is 3.6184?(5)?Å]. Pairs of DMSO mol-ecules, linked via centrosymmetric C-H?O contacts, are inserted into the voids created by the AME mol-ecules, making O-H?O and C-H?O contacts with the hosts.

| S-EPMC3685032 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2<i>H</i>-chromen-4-yl)-oxy]acetic acid dimethyl sulfoxide monosolvate.

Project description:The title compound, C11H8O5·(CH3)2SO, is a new coumarin derivative. The asymmetric unit contains two coumarin mol-ecules (A and B) and two di-methyl-sulfoxide solvent mol-ecules (A and B). The dihedral angle between the pyran and benzene rings in the chromene moiety is 3.56 (2)° for mol-ecule A and 1.83 (2)° for mol-ecule B. In mol-ecule A, the dimethyl sulfoxide sulfur atom is disordered over two positions with a refined occupancy ratio of 0.782 (5):0.218 (5). In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, forming chains running along the c-axis direction. The chains are linked by C-H⋯O hydrogen bonds, forming layers parallel to the ac plane. In addition, there are also C-H⋯π and π-π inter-actions present within the layers. The inter-molecular contacts in the crystal have been analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots, which indicate that the most important contributions to the packing are from H⋯H (33.9%) and O⋯H/H⋯O (41.2%) contacts.

| S-EPMC6690464 | biostudies-literature

(E)-2-(3-Cinnamoyl-thio-ureido)acetic acid dimethyl sulfoxide disolvate.

Project description:In the title compound, C(12)H(12)N(2)O(3)S·2C(2)H(6)OS, the acetic acid and cinnamoyl groups adopt Z and E configurations, respectively, with respect to the thio group about the C-N bonds. The components of the asymmetric unit are connected by N-H?O and O-H?O hydrogen bonds and in the crystal weak inter-molecular C-H?O and C-H?S hydrogen bonds further connect the components into chains along the b axis. In the main mol-ecule, an intra-molecular N-H?O hydrogen bond is also present.

| S-EPMC3201284 | biostudies-literature

3-[1-(3-Hy-droxy-benz-yl)-1H-benzimid-azol-2-yl]phenol dimethyl sulfoxide monosolvate.

Project description:Crystals of the title compound were obtained as a 1:1 dimethyl sulfoxide solvate, C(20)H(16)N(2)O(2)·C(2)H(6)O. The mol-ecular conformation of the organic mol-ecule is similar to that in the previously reported unsolvated structure [Eltayeb et al. (2009 ?). Acta Cryst. E65, o1374-o1375]. Thus, the dihedral angles formed by the benzimidazole moiety with the two benzene rings are 57.54?(4) and 76.22?(5)°, and the dihedral angle between the benzene rings is 89.23?(5)°. In the crystal, a three-dimensional network features O-H?O, O-H?N and O-H?S hydrogen bonds, as well as C-H?O and C-H?? inter-actions.

| S-EPMC3470402 | biostudies-literature

1-[3-(4-Nitro-phen-yl)propano-yl]urea acetic acid monosolvate.

Project description:The title compound, C(10)H(11)N(3)O(4)·C(2)H(4)O(2), was prepared by an electrochemical technique. In the crystal, acetic acid mol-ecules are involved in hydrogen bonding to two separate propano-ylurea mol-ecules, acting as a donor in an O-H?O inter-action and as an acceptor in two N-H?O inter-actions. The propano-ylurea mol-ecules inter-act with each other via N-H?O hydrogen bonds. C-H?O inter-actions also stabilize the crystal structure.

| S-EPMC3247309 | biostudies-literature

cis-Dichlorido-tetra-kis-(dimethyl sulfoxide-?O)chromium(III) chloride dimethyl sulfoxide monosolvate.

Project description:The structure of the title compound, [CrCl2(C2H6OS)4]Cl·C2H6OS, consists of a Cr(III) ion coordinated by four O atoms of dimethyl sulfoxide (DMSO) ligands and two chloride ions in cis positions, forming a distorted CrCl2O4 octa-hedron. An isolated Cl(-) counter-anion and a positionally disordered DMSO mol-ecule [occupancy ratio 0.654?(4):0.346?(4)] are also present. In the structure, the complex cations inter-act with the Cl(-) counter-anions and the DMSO solvent mol-ecules via weak C-H?Cl and C-H?O inter-actions, forming a three-dimensional network.

| S-EPMC3772426 | biostudies-literature

4-Methyl-2-(2-nitro-benzene-sulfon-amido)-penta-noic acid.

Project description:In the title compound, C(12)H(16)N(2)O(6)S, the S atom adopts a distorted tetra-hedral geometry with an O-S-O angle of 119.76?(13)°. The nitro group is twisted by 35.34?(2)° with respect to the aromatic ring; it accepts an N-H?O hydrogen bond, resulting in a S(7) motif. In the crystal, N-H?O and O-H?O hydrogen bonds connect the mol-ecules into an infinite chain along the a axis. The methyl C atoms of the isopropyl group are disordered in a 1:1 ratio.

| S-EPMC3415013 | biostudies-literature

(S)-N-[(4-{(S)-1-[2-(4-Meth-oxy-benz-amido)-2-methyl-propano-yl]pyrrolidine-2-carboxamido}-3,4,5,6-tetra-hydro-2H-pyran-4-yl)carbon-yl]proline dimethyl sulfoxide monosolvate (4-MeBz-Aib-Pro-Thp-Pro-OH).

Project description:The asymmetric unit of the title compound, C28H38N4O8·C2H6OS, contains one tetra-peptide and one disordered dimethyl sulfoxide (DMSO) mol-ecule. The central five-membered ring (Pro(2)) of the peptide mol-ecule has a disordered envelope conformation [occupancy ratio 0.879?(2):0.121?(2)] with the envelope flap atom, the central C atom of the three ring methylene groups, lying on alternate sides of the mean ring plane. The terminal five-membered ring (Pro(4)) also adopts an envelope conformation with the C atom of the methylene group closest to the carboxylic acid function as the envelope flap, and the six-membered tetra-hydro-pyrane ring shows a chair conformation. The tetra-peptide exists in a helical conformation, stabilized by an intra-molecular hydrogen bond between the amide N-H group of the heterocyclic ?-amino acid Thp and the amide O atom of the 4-meth-oxy-benzoyl group. This inter-action has a graph set motif of S(10) and serves to maintain a fairly rigid ?-turn structure. In the crystal, the terminal hy-droxy group forms a hydrogen bond with the amide O atom of Thp of a neighbouring mol-ecule, and the amide N-H group at the opposite end of the mol-ecule forms a hydrogen bond with the amide O atom of Thp of another neighbouring mol-ecule. The combination of both inter-molecular inter-actions links the mol-ecules into an extended three-dimensional framework.

| S-EPMC3588532 | biostudies-other

Biphenyl-4,4'-dicarb-oxy-lic acid N,N-dimethyl-formamide monosolvate.

Project description:Biphenyl-4,4'-dicarb-oxy-lic acid was recrystallized from N,N-dimethyl-formamide (DMF) yielding the title compound, C(14)H(10)O(4)·2C(3)H(7)NO. The acid mol-ecules are located on crystallographic centres of inversion and are hydrogen bonded to DMF mol-ecules. These hydrogen-bonded units form infinite chains although there is no inter-action between the methyl groups of neighboring DMF mol-ecules.

| S-EPMC3007922 | biostudies-literature

2-Amino-1-methyl-1H-imidazol-4(5H)-one dimethyl sulfoxide monosolvate.

Project description:In the title compound, C(4)H(7)N(3)O·C(2)H(6)OS, creatinine [2-amino-1-methyl-1H-imidazol-4(5H)one] exists in the amine form. The ring is planar (r.m.s. deviation for all non-H atoms = 0.017?Å). In the crystal, two creatinine mol-ecules form centrosymmetric hydrogen-bonded dimers linked by pairs of N-H?N hydrogen bonds. In addition, creatinine is linked to a dimethyl sulfoxide mol-ecule by an N-H?O inter-action. The packing shows layers parallel to (120).

| S-EPMC3009146 | biostudies-other

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