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Ethyl 1-tert-butyl-5-phenyl-1H-pyrazole-4-carboxyl-ate.

ABSTRACT: In the title compound, C(16)H(20)N(2)O(2), the pyrazole ring is essentially planar [maximum deviation = 0.008 (2) Å] and is inclined at an angle of 82.82 (10)° with respect to the phenyl ring. The crystal packing is consolidated by pairs of inter-molecular C-H⋯O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers stacked along the a axis.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3007952 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Ethyl 1-(4-chloro-benz-yl)-3-phenyl-1H-pyrazole-5-carboxyl-ate.

Project description:In the title compound, C(19)H(17)ClN(2)O(2), the pyrazole ring makes dihedral angles of 6.97 (5) and 79.25 (1)°, respectively, with the phenyl and chlorophenyl rings, respectively. In the crystal, C-H⋯O hydrogen bonds are observed.

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Ethyl 1,5-diphenyl-1H-pyrazole-4-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(18)H(16)N(2)O(2), contains two independent mol-ecules (A and B). In mol-ecule A, the pyrazole ring is inclined at angles of 48.86 (6) and 60.80 (6)° with respect to the two phenyl rings; the corresponding angles for mol-ecule B are 46.86 (6) and 58.63 (6)°. In the crystal, mol-ecules of type A are linked into sheets parallel to (001) via weak C-H⋯O hydrogen bonds, whereas the mol-ecules of type B are linked into chains along [010] via weak C-H⋯O hydrogen bonds.

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Ethyl 1-tert-butyl-2-(4-methoxy-phen-yl)-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title mol-ecule, C(21)H(24)N(2)O(3), the imidazole ring is essentially planar, with a maxium deviation of 0.015?(1)?Å. The dihedral angle between the benzene and imidazole rings is 65.47?(6)°. The crystal packing is stabilized by weak inter-molecular C-H?O and C-H?N hydrogen bonds, forming zigzag chains along the c axis. The crystal structure is further stabilized by C-H?? inter-actions.

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tert-Butyl 4-formyl-1H-imidazole-1-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(9)H(12)N(2)O(3), weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains. Further weak C-H⋯O hydrogen bonds together with π-π inter-actions [centroid-centroid distance = 3.672 (4) Å] between neighbouring chains lead to a double-chain structure propagating in [100].

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tert-Butyl 2-borono-1H-pyrrole-1-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(9)H(14)BNO(4), the boronic acid group and carbamate groups are nearly co-planar with the pyrrole ring, making dihedral angles of 0.1 (2) and 2.2 (2)°, respectively. Intra-molecular and inter-molecular O-H⋯O hydrogen bonds help to stabilize the structure, the latter interaction leading to inversion dimers..

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Ethyl 1-(4-methyl-phen-yl)-5-phenyl-4-phenyl-sulfon-yl-1H-pyrazole-3-carboxyl-ate.

Project description:The title compound, C(25)H(22)N(2)O(4)S, features a tetra-substituted pyrazole ring. The dihedral angles formed between the five-membered ring (r.m.s. deviation = 0.007?Å) and the N- and C-bound phenyl rings are 48.10?(7) and 72.01?(7) °, respectively, indicating that the planes through the residues are significantly twisted from the plane through the heterocycle. The ester-CO(2) group is also twisted out of this plane, with an O-C-C-N torsion angle of -29.04?(11)°. The sulfonyl-O atoms lie to one side of the pyrazole plane and the sulfonyl-phenyl ring to the other. The dihedral angle between the two ring planes is 70.63?(7) °. Supra-molecular arrays are formed in the crystal structure sustained by C-H?O and C-H??(pyrazole) inter-actions and methyl-C-H??(N-bound benzene) contacts.

| S-EPMC3201465 | biostudies-literature

Ethyl 6-methyl-sulfanyl-2-phenyl-1H-imidazo[1,2-b]pyrazole-7-carboxyl-ate monohydrate.

Project description:The title compound, C(15)H(15)N(3)O(2)S·H(2)O, has been obtained in a search for new imidazo[1,2-b]pyrazole derivatives with better biological activity. The 1H-imidazo[1,2-b]pyrazole plane forms a dihedral angle of 16.90?(3)° with the benzene ring. ?-? inter-actions are indicated by the short distance of 3.643?(2)?Å between the centroids of the benzene and imidazole rings. The crystal structure also involves inter-molecular O-H?N hydrogen bonds.

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Ethyl 1-tert-butyl-2-(4-hydr-oxy-3-methoxy-phen-yl)-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(21)H(24)N(2)O(4), the benzimidazole ring system is almost planar, with a maximum deviation of 0.047?(1)?Å and makes a dihedral angle of 88.44?(5)° with the attached benzene ring. In the crystal, mol-ecules form infinite chains along the b axis by way of inter-molecular O-H?N and C-H?O inter-actions. Weak C-H?? also contribute to the stabilization of the crystal structure.

| S-EPMC2979157 | biostudies-literature

Ethyl 1-sec-butyl-2-phenyl-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title mol-ecule, C(20)H(22)N(2)O(2), the benzimidazole ring system is essentially planar, with a maximum deviation of 0.024?(1)?Å. The dihedral angle between the phenyl and benzimidazole ring system is 43.71?(5)°. The atoms of the butyl group are disordered over two sets of sites with occupancies of 0.900?(4) and 0.100?(4). In the crystal structure, mol-ecules are connected by weak inter-molecular C-H?O hydrogen bonds, forming chains along the b axis. The crystal structure is further stabilized by C-H?? inter-actions.

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Ethyl 1-phenyl-sulfonyl-1H-indole-2-carboxyl-ate.

Project description:In the title compound, C(17)H(15)NO(4)S, the six-membered ring of the indole unit makes a dihedral angle of 72.40?(5)° with the phenyl ring. The mol-ecular structure features a short C-H?O contact.

| S-EPMC3201292 | biostudies-literature

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