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2,4-Diamino-5-(4-chloro-phen-yl)-6-ethyl-pyrimidin-1-ium 2-acet-amido-benzoate.

ABSTRACT: The title compound, C(12)H(14)ClN(4) (+)·C(9)H(8)NO(3) (-), is a salt with a 1:1 ratio of cation and anion components inter-acting with each other forming an R(2) (2)(8) ring motif. The crystal structure is stabilized by hydrogen bonds (N-H⋯O) involving two different eight-membered rings. One of them is formed between the pyrimidine ring (donor) and the carboxylate group (acceptor) from the benzoate, whereas the other ring is formed by N-H⋯O interactions, which help to form a dimer between two symmetry-related salts in the unit cell. In addition, an intramolecular C-H⋯N and intermolecular C-H⋯Cl interactions help to control the molecules in the unit-cell packing.

SUBMITTER: Natarajan S

PROVIDER: S-EPMC3200980 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2,4-Diamino-5-(4-chloro-phen-yl)-6-ethyl-pyrimidin-1-ium 2-propanamido-benzoate.

Project description:In the title salt, C(12)H(14)ClN(4) (+)·C(10)H(10)NO(3) (-), zwitterionic N-H⋯O inter-actions form an R(2) (2)(8) ring. The crystal structure is stabilized by N-H⋯O and N-H⋯N hydrogen bonds involving two different eight-membered rings. An N-H⋯O inter-action occurs between the pyrimidine ring (donor) and carboxyl-ate group (acceptor) while the other ring is formed by N-H⋯N inter-actions, which form a dimer between two symmetry-related salts. An intra-molecular N-H⋯O hydrogen bond forms a six-membered ring in the benzoate. Inter-molecular C-H⋯O inter-actions are also observed.

| S-EPMC3201463 | biostudies-literature

Bis(2,6-diamino-4-chloro-pyrimidin-1-ium) fumarate.

Project description:In the title salt, 2C4H6ClN4(+)·C4H2O4(2-), the complete fumarate dianion is generated by crystallographic inversion symmetry. The cation is essentially planar, with a maximum deviation of 0.018 (1) Å. In the anion, the carboxyl-ate group is twisted slightly away from the attached plane, the dihedral angle between the carboxyl-ate and (E)-but-2-ene planes being 12.78 (13)°. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds, forming an R2(2)(8) ring motif. In addition, another type of R2(2)(8) motif is formed by centrosymmetrically related pyrimidinium cations via N-H⋯N hydrogen bonds. These two combined motifs form a heterotetra-mer. The crystal structure is further stabilized by stong N-H⋯O, N-H⋯Cl and weak C-H⋯O hydrogen bonds, resulting a three-dimensional network.

| S-EPMC3588928 | biostudies-literature

2-(2,4-Di-chloro-phen-oxy)-<i>N</i>'-[2-(2,4-di-chloro-phen-oxy)acet-yl]acetohydrazide.

Project description:The complete mol-ecule of the title compound, C16H12Cl4N2O4, is generated by a crystallographic centre of symmetry. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into [010] chains featuring R 2 2(10) loops. The chains are cross-linked by short Cl⋯N contacts [3.224 (2) Å].

| S-EPMC9462327 | biostudies-literature

Bifenox: methyl 5-(2,4-di-chloro-phen-oxy)-2-nitro-benzoate.

Project description:In the title compound, the herbicide bifenox, C14H9Cl2NO5, the dihedral angle between the dichlorobenzene and nitro-benzene rings is 78.79 (14)°. In the crystal, C-H⋯O hydrogen bonds give rise to a three-dimensional network structure in which there are both a π-π inter-action [ring centroid separation = 3.6212 (16) Å] and a C-Cl⋯π inter-action [Cl⋯ring centroid = 3.4754 (8) Å]. In addition, short Cl⋯Cl contacts [3.3767 (11) and 3.3946 (11) Å] are present.

| S-EPMC3793716 | biostudies-literature

2,4-Diamino-6-methyl-1,3,5-triazin-1-ium nitrate.

Project description:In the title salt, C(4)H(8)N(5) (+)·NO(3) (-), a ring N atom of 2,6-diamino-4-methyl-triazine is protonated. Each anion is connected to three neighbouring cations by multiple N-H?O hydrogen bonds which, together with N-H?N contacts, generate a layer structure.

| S-EPMC2968528 | biostudies-literature

Ethyl 2-{N-[N-(4-chloro-6-methoxy-pyrimidin-2-yl)carbamo-yl]sulfamo-yl}benzoate.

Project description:The asymmetric unit of the title compound, C(15)H(15)ClN(4)O(6)S, contains two independent mol-ecules, in which the pyrimidine and benzene rings are oriented at dihedral angles of 75.21 (3) and 86.00 (3)°. Intra-molecular N-H⋯N and C-H⋯O hydrogen bonds result in the formation of two five- and two six-membered rings. The six-membered rings have flattened-boat conformations, while the five-membered rings adopt envelope conformations. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules.

| S-EPMC2961814 | biostudies-literature

(E)-1-[1-(2-Chloro-phen-yl)ethyl-idene]-2-(2,4-dinitro-phen-yl)hydrazine.

Project description:The title mol-ecule, C(14)H(11)ClN(4)O(4), is in an E configuration and is twisted with the dihedral angle between the two benzene rings being 38.48 (8)°. The ethyl-idenehydrazine plane makes dihedral angles of 6.03 (10) and 44.04 (11)°, respectively, with the dinitro- and chloro-substituted benzene rings. The two nitro groups are essentially coplanar with the bound benzene ring, making dihedral angles of 0.9 (2) and 1.65 (18)°. An intra-molecular N-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked by a weak C-H⋯O inter-action into a chain along the c axis. The chains are further stacked along the b axis by a π-π inter-action with a centroid-centroid distance of 3.6088 (10) Å.

| S-EPMC3239123 | biostudies-literature

(E)-1-[1-(3-Chloro-phen-yl)ethyl-idene]-2-(2,4-dinitro-phen-yl)hydrazine.

Project description:There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(14)H(11)ClN(4)O(4), with the same E conformation about the C=N double bond. The mol-ecules are approximately planar, with a dihedral angle between the benzene rings of 10.24 (12)° in one mol-ecule and 4.73 (12)° in the other. In both mol-ecules, the ortho-nitro groups of the 2,4-dinitro-phenyl units are coplanar to their bound benzene rings, whereas the para-nitro groups are slightly twisted. In each mol-ecule, intra-molecular N-H⋯O hydrogen bonds generate S(6) ring motifs. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions into sheets parallel to the (-102) plane. These sheets are stacked by π-π inter-actions, with centroid-centroid distances of 3.7008 (14) and 3.7459 (14) Å. A Cl⋯O short contact [3.111 (2) Å] is observed.

| S-EPMC3295481 | biostudies-literature

2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate.

Project description:The title compound, C(4)H(8)N(5) (+)·C(2)HO(4) (-), was obtained from the reaction of oxalic acid and 2,4-diamino-6-methyl-1,3,5-triazine. The protonated triazine ring is essentially planar with a maximum deviation of 0.035 (1) Å, but the hydrogen oxalate anion is less planar, with a maximum deviation of 0.131 (1) Å for both carbonyl O atoms. In the crystal, the ions are linked by inter-molecular N-H⋯O, N-H⋯N, O-H⋯O and C-H⋯O hydrogen bonds, forming a three-dimensional network. Weak π-π [centroid-centroid distance = 3.763 Å] and C-O⋯π inter-actions [O⋯centroid = 3.5300 (16) Å, C-O⋯centroid = 132.19 (10)°] are also present.

| S-EPMC3344586 | biostudies-literature

Crystal structures of 4-phenyl-piperazin-1-ium 6-chloro-5-ethyl-2,4-dioxopyrimidin-1-ide and 4-phenyl-piperazin-1-ium 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide.

Project description:The title mol-ecular salts, C10H15N2 (+)·C6H6ClN2O2 (-), (I), and C10H15N2 (+)·C7H8ClN2O2 (-), (II), consist of 4-phenyl-piperazin-1-ium cations with a 6-chloro-5-ethyl-2,4-dioxopyrimidin-1-ide anion in (I) and a 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide anion in (II). Salt (I) crystallizes with two independent cations and anions in the asymmetric unit. In the crystal structures of both salts, the ions are linked via N-H⋯O and N-H⋯N hydrogen bonds, forming sheets which are parallel to (100) in (I) and to (001) in (II). In (I), the sheets are linked via C-H⋯Cl hydrogen bonds, forming a three-dimensional framework.

| S-EPMC4571366 | biostudies-literature

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