Structures of rac-2,4:3,5-dimethylene xylitol derivatives
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ABSTRACT:
SUBMITTER: Satlow M
PROVIDER: S-EPMC10483560 | biostudies-literature | 2023 Aug
REPOSITORIES: biostudies-literature
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Project description:The title crystals, C9H5Br2NO2, are the first reported 2,6-dihalophenyl cyanide-isocyanide pair that have neither three- nor two-dimensional isomorphism. Both crystals contain contacts between the carbonyl O atom and a Br atom. In the crystal of the cyanide, R22(10) inversion dimers form based on C≡N⋯Br contacts, a common packing feature in this series of crystals. In the isocyanide, the corresponding N≡C⋯Br contacts are not observed. Instead, the iso-cyano C atom forms contacts with the meth-oxy C atom. RNC was refined as a two-component pseudo-merohedral twin.
| S-EPMC5947800 | biostudies-literature
Project description:The crystal structures of three isomeric compounds of formula C14H13Cl2NO2S, namely 3,5-di-chloro-N-(2,3-di-methyl-phen-yl)-benzene-sulfonamide (I), 3,5-di-chloro-N-(2,6-di-methyl-phen-yl)benzene-sulfonamide (II) and 3,5-di-chloro-N-(3,5-di-methyl-phen-yl)benzene-sulfonamide (III) are described. The mol-ecules of all the three compounds are U-shaped with the two aromatic rings inclined at 41.3 (6)° in (I), 42.1 (2)° in (II) and 54.4 (3)° in (III). The mol-ecular conformation of (II) is stabilized by intra-molecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions. The crystal structure of (I) features N-H⋯O hydrogen-bonded R22(8) loops inter-connected via C(7) chains of C-H⋯O inter-actions, forming a three-dimensional architecture. The structure also features π-π inter-actions [Cg⋯Cg = 3.6970 (14) Å]. In (II), N-H⋯O hydrogen-bonded R22(8) loops are inter-connected via π-π inter-actions [inter-centroid distance = 3.606 (3) Å] to form a one-dimensional architecture running parallel to the a axis. In (III), adjacent C(4) chains of N-H⋯O hydrogen-bonded mol-ecules running parallel to [010] are connected via C-H⋯π inter-actions, forming sheets parallel to the ab plane. Neighbouring sheets are linked via offset π-π inter-actions [inter-centroid distance = 3.8303 (16) Å] to form a three-dimensional architecture.
| S-EPMC5418781 | biostudies-literature
Project description:Crystallographic studies of nitro-gen-containing small mol-ecules aid in the elucidation of their structure-activity relationships and modes of aggregation. In this study, two previously synthesized mol-ecules are crystallographically characterized for the first time. Reaction of 2,4-di-methyl-aniline with N-bromo-succinimide affords the ortho-brominated derivative 2-bromo-4,6-di-methyl-aniline (1; C8H10BrN), which sublimates in vacuo to afford crystals featuring hydrogen-bonded chains as well as Type I halogen-halogen inter-actions. Conversely, alkyl-ation of two equivalents of 2,4-di-methyl-aniline with 1,2-di-bromo-ethane affords a separable mixture of N,N'-bis-(2,4-di-methyl-phen-yl)piperazine (2; C20H26N2), which was crystallographically characterized, as well as N,N'-bis-(2,4-di-methyl-phen-yl)ethyl-enedi-amine (3).
| S-EPMC6127724 | biostudies-literature
Project description:In the title compound, C(17)H(17)Cl(2)NO(2), the central 1,4-dihydro-pyridine ring adopts a flattened-boat conformation. The ethanone substituents of the dihydro-pyridine ring at positions 3 and 5 have synperiplanar (cis) or anti-periplanar (trans) conformations with respect to the adjacent C=C bonds in the dihydro-pyridine ring. The 2,4-dichloro-phenyl ring is almost planar [r.m.s. deviation = 0.0045 (1) Å] and almost perpendicular [89.27 (3)°] to the mean plane of the dihydro-pyridine ring. In the crystal, an N-H⋯O hydrogen bond links mol-ecules into a zigzag chain along the ac diagonal. C-H⋯Cl contacts form centrosymmetric dimers and additional weak C-H⋯O contacts further consolidate the packing.
| S-EPMC3051630 | biostudies-literature
Project description:In the tricyclic title compound, C11H12N2OS, the 2,3,4,5-tetra-hydro-pyridine ring adopts a half-chair conformation. This ring makes dihedral angles of 27.72 (7) and 45.17 (7)°, respectively, with the isoxazole and the cyclo-hexa-1,3-diene rings while the isoxazole ring is oriented at an acute angle of 63.46 (7)° with respect to the cyclo-hexa-1,3-diene ring. In the crystal, mol-ecules associate via C-H⋯N hydrogen bonds and C-H⋯π inter-actions, forming a three-dimensional network.
| S-EPMC9462342 | biostudies-literature
Project description:In the previous determination [Finn & Musti (1950 ▶). J. Soc. Chem. Ind. (London), 69, S849] of the title compound, C(13)H(12)O(2), the three-dimensional coordinates and displacement parameters were not reported. This redetermination at room temperature reveals that the dihedral angle between the benzene rings is 79.73 (6)°. In the crystal, inter-molecular O-H⋯O hydrogen bonds between adjacent mol-ecules result in two-dimensional wave-like supra-molecular motifs parallel to the ab plane.
| S-EPMC3238817 | biostudies-literature
Project description:In the title compound, C12H9Cl2NO3, which is the fungicide vinclozolin, the dihedral angle between the oxazolidine ring mean plane [r.m.s. deviation = 0.029 Å] and the benzene ring is 77.55 (8)°. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, forming chains along [010]. The chains are linked by short Cl⋯Cl contacts [3.4439 (3) and 3.5798 (3) Å], resulting in a three-dimensional architecture.
| S-EPMC4120555 | biostudies-literature
Project description:The aryl diester compound, 2-methyl-1,4-phenyl-ene bis-(3,5-di-bromo-benzoate), C21H12Br4O4, was synthesized by esterification of methyl hydro-quinone with 3,5-di-bromo-benzoic acid. A crystalline sample was obtained by cooling a sample of the melt (m.p. = 502 K/DSC) to room temperature. The mol-ecular structure consists of a central benzene ring with anti-3,5-di-bromo-benzoate groups symmetrically attached at the 1 and 4 positions and a methyl group attached at the 2 position of the central ring. In the crystal structure (space group P), mol-ecules of the title aryl diester are located on inversion centers imposing disorder of the methyl group and H atom across the central benzene ring. The crystal structure is consolidated by a network of C-H⋯Br hydrogen bonds in addition to weaker and offset π-π inter-actions involving the central benzene rings as well as the rings of the attached 3,5-di-bromo-benzoate groups.
| S-EPMC11299744 | biostudies-literature
Project description:The crystal structures of the title compounds, methyl 3,5-di-methyl-benzoate (C10H12O2; 1), 3,5-bis-(bromo-meth-yl)phenyl acetate (C10H10Br2O2; 2) and 5-hy-droxy-benzene-1,3-dicarbaldehyde (C8H6O3; 3) were determined by single-crystal X-ray analysis. The crystals of 1 are composed of strands of C-H⋯O=C bonded mol-ecules, which are further arranged into layers. As a result of the presence of two bromo-methyl substituents in compound 2, mol-ecular dimers formed by crystallographically non-equivalent mol-ecules are connected to structurally different two-dimensional aggregates in which the bromine atoms participate in Br⋯Br bonds of type I and type II. In the case of compound 3, which possesses three donor/acceptor substituents, the mol-ecular association in the crystal creates a close three-dimensional network comprising Car-yl-H⋯Ohy-droxy, Cform-yl-H⋯Oform-yl and O-H⋯Oform-yl bonds.
| S-EPMC9260362 | biostudies-literature
Project description:The title compounds, 4-(5-acetamido-3-acetyl-2-methyl-2,3-di-hydro-1,3,4-thia-diazol-2-yl)phenyl benzoate, C20H19N3O4S (I), 4-(5-acetamido-3-acetyl-2-methyl-2,3-di-hydro-1,3,4-thia-diazol-2-yl)phenyl isobutyrate 0.25-hydrate, C17H21N3O4S·0.25H2O (II), 4-(5-acetamido-3-acetyl-2-methyl-2,3-di-hydro-1,3,4-thia-diazol-2-yl)phenyl propionate, C16H19N3O4S (III) and 4-(5-acetamido-3-acetyl-2-methyl-2,3-di-hydro-1,3,4-thia-diazol-2-yl)phenyl cinnamate chloro-form hemisolvate, C22H21N3O4S·0.5CHCl3 (IV), all crystallize with two independent mol-ecules (A and B) in the asymmetric unit in the triclinic P space group. Compound II crystallizes as a quaterhydrate, while compound IV crystallizes as a chloro-form hemisolvate. In compounds I, II, III (mol-ecules A and B) and IV (mol-ecule A) the five-membered thia-diazole ring adopts an envelope conformation, with the tetra-substituted C atom as the flap. In mol-ecule B of IV this ring is flat (r.m.s. deviation 0.044 Å). The central benzene ring is in general almost normal to the mean plane of the thia-diazole ring in each mol-ecule, with dihedral angles ranging from 75.8 (1) to 85.5 (2)°. In the crystals of all four compounds, the A and B mol-ecules are linked via strong N-H⋯O hydrogen bonds and generate centrosymmetric four-membered R 4 4(28) ring motifs. There are C-H⋯O hydrogen bonds present in the crystals of all four compounds, and in I and II there are also C-H⋯π inter-actions present. The inter-molecular contacts in the crystals of all four compounds were analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.
| S-EPMC6775747 | biostudies-literature