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Methyl 4-[N-(5-bromo-pyrimidin-2-yl)carbamo-yl]benzoate.

ABSTRACT: In the title compound, C(13)H(10)BrN(3)O(3), the pyrimidine and benzene rings are twisted with an inter-planar angle of 58.4 (1)°. The secondary amide group adopts a cis conformation with an H-N-C-O torsion angle of 14.8 (1)°. In the crystal, mol-ecules are connected into inversion dimers via pairs of N-H⋯N hydrogen bonds, generating an R(2) (2)(8) motif. The dimers are further connected through a C-Br⋯O inter-action [3.136 (1) Å and 169.31 (1)°] into a chain along [110]. Weak C-H⋯N hydrogen bonds between the methyl benzoate groups and pyrimidine rings are also observed in the crystal structure.

SUBMITTER: Hu HL

PROVIDER: S-EPMC3414950 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Methyl 4-[(pyrimidin-2-yl)carbamo-yl]benzoate.

Project description:Mol-ecules of the title compound, C(13)H(11)N(3)O(3), are connected into centrosymmetric dimers via inter-molecular N-H⋯N hydrogen bonds, generating an R(2) (2)(8) motif. The pyrimidine and the phenyl rings are twisted with respect to each other by an inter-planar angle of 61.3 (1)°.

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Methyl 4-[(5-chloro-pyrimidin-2-yl)carbamo-yl]benzoate.

Project description:Mol-ecules of the title compound, C(13)H(10)ClN(3)O(3), form centrosymmetric dimers via inter-molecular N-H?N hydrogen bonds generating an R(2) (2)(8) motif. The dimers are further connected through an O?Cl-C halogen bond [O?Cl = 3.233?(1)?Å and O?Cl-C = 167.33?(1)°] into a chain along [110]. The secondary amide group adopts a cis conformation. Weak C-H?N hydrogen bonds among the methyl benzoate and pyrimidyl rings are also observed in the crystal structure.

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Methyl 2,6-bis-[(5-bromo-4,6-dimeth-oxy-pyrimidin-2-yl)-oxy]benzoate.

Project description:In the title compound, C(20)H(18)Br(2)N(4)O(8), the inter-planar angle of the pyrimidine rings is 75.1 (2)°. The central benzene ring is inclined at inter-planar angles of 66.5 (2) and 71.9 (2)° with respect to the two pyrimidine rings. In the crystal structure, adjacent mol-ecules are connected into two-mol-ecule-thick arrays parallel to the bc plane via short Br⋯Br [3.5328 (12) Å] and Br⋯O [3.206 (3) and 3.301 (4) Å] inter-actions. A weak inter-molecular π-π aromatic stacking inter-action [centroid-centroid distance = 3.526 (3) Å] is also observed.

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Project description:The title compound, C(10)H(12)BrNO(4)S, is an inter-mediate in the synthesis of benzothia-zine. The planar methyl ester group (maximum deviation is 0.0065?Å) is oriented at a dihedral angle of 39.09?(13)° with respect to the aromatic ring. In the crystal structure, weak inter-molecular C-H?O inter-actions link the mol-ecules into centrosymmetric dimers, through R(2) (2)(10) ring motifs.

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Crystal stucture of methyl 2-({[2-(meth-oxy-carbon-yl)phen-yl]carbamo-yl}amino)-benzoate.

Project description:In the title compound, C17H16N2O5, the dihedral angles between the central urea [N-C(=O)-N] fragment and its attached benzene rings are 20.20?(14) and 24.24?(13)°; the dihedral angle between the aromatic rings is 42.1?(1)°. The mol-ecular conformation is consolidated by two intra-molecular N-H?O hydrogen bonds, which both generate S(6) rings. In the crystal, inversion dimers linked by pairs of C-H?O inter-actions generate R 2 (2)(14) loops. The dimers are linked by further C-H?O inter-actions into (011) sheets.

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Project description:The mol-ecule of the title compound, C16H13BrO3, is built of two approximately planar fragments, viz. 3-bromo-benzoate [maximum deviation = 0.055?(2)?Å and 2-oxo-2-p-tolyl-ethyl [maximum deviation = 0.042?(2)?Å], inclined by 46.51?(7)°. In the crystal, weak C-H?O hydrogen bonds and Br?Br contacts [3.6491?(7)?Å] connect the mol-ecules into infinite layers parallel to (-221).

| S-EPMC3589039 | 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.

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Ethyl 2-[N-(tert-butyl-sulfin-yl)carbamo-yl]benzoate.

Project description:The title compound, C(14)H(19)NO(4)S, was obtained in quanti-tative yield by Lewis acid-catalysed alcoholysis of a phtalimide precursor. An intra-molecular C-H⋯O hydrogen bond occurs. In the crystal, centrosymmetric dimers are formed by pairs of N-H⋯O hydrogen bonds between the sulfinyl O atoms and the carbamoyl N-H group of a neighboring mol-ecule. C-H⋯O inter-actions feature in the crystal structure.

| S-EPMC3238995 | biostudies-literature

Methyl 4-{[6-(4-bromo-phen-yl)-3-oxo-2,3,4,5-tetra-hydro-pyridazin-4-yl]methyl}benzoate.

Project description:The structure of the title compound, C(19)H(17)BrN(2)O(3), consists of two cyclic groups, viz. 4-(meth-oxy-carbon-yl)phenyl and 6-(4-bromo-phen-yl)-3-oxo-2,3,4,5-dihydro-pyridazin-4-yl, which are linked by a methyl-ene spacer. The pyridazine ring is twisted and the dihedral angle between its mean plane and that of the bromo-phenyl mean plane is 17.2?(2)°. The 4-(meth-oxy-carbon-yl)phenyl group shows a quasi-planar conformation, where the dihedral angle between the mean planes of the phenyl ring and carboxyl-ate ester group is 7.9?(4)°. Centrosymmetric inter-molecular N-H?O hydrogen bonds form dimers. These are linked by C-Br?O=C inter-actions [Br?O = 3.10?(1)?Å] to form a one-dimensional polymeric structure running along the [1[Formula: see text]0] direction.

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N-(2-Bromo-4-methyl-phen-yl)-2-(5-methyl-2-phenyl-pyrazolo-[1,5-a]pyrimidin-7-yl)acetamide.

Project description:The fused pyrazole and pyrimidine rings in the title compound, C22H19BrN4O, are almost coplanar, their planes being inclined to one another by 2.08 (13)°. The dihedral angles formed by the mean plane of the fused ring system and the phenyl and benzene rings are 16.21 (4) and 82.84 (4)°, respectively. An intra-molecular N-H⋯N hydrogen bond is observed. In the crystal, mol-ecules form inversion dimers via pairs of C-H⋯O hydrogen bonds. π-π inter-actions, with centroid-centroid distances of 3.4916 (9) Å, connect the dimers into a three-dimensional network.

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