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[6-(Furan-2-yl)-7-nitro-2,3,4,6,7,8-hexa-hydro-1H-pyrido[1,2-a]pyrimidin-9-yl](phen-yl)methanone.

ABSTRACT: The asymmetric unit of the title compound, C19H19N3O4, contains two mol-ecules with very few conformational differences; a C atom in the pyrimidine ring in one of the mol-ecules is disordered in a 0.688?(15):0.312?(15) ratio. In both mol-ecules, the fused pyridine and pyrimidine rings adopt half-chair conformations. The dihedral angles between the furan and benzene rings are 81.00?(13) and 84.99?(10)° in the two mol-ecules. The mol-ecular structure is consolidated by intra-molecular N-H?O hydrogen bonding. In the crystal, C-H?O hydrogen bonds connect the molecules into a three-dimensional network.

SUBMITTER: Zhang WF

PROVIDER: S-EPMC3685119 | biostudies-other | 2013 Jun

REPOSITORIES: biostudies-other

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[6-(Furan-2-yl)-7-nitro-2,3,4,6,7,8-hexa-hydro-1H-pyrido[1,2-a]pyrimidin-9-yl](phen-yl)methanone.

Zhang Wen-Feng WF Xia Jian-Hui JH Xu Zhao-Hui ZH Wang Li-Ben LB Yu Chu-Yi CY

Acta crystallographica. Section E, Structure reports online 20130531 Pt 6

The asymmetric unit of the title compound, C19H19N3O4, contains two mol-ecules with very few conformational differences; a C atom in the pyrimidine ring in one of the mol-ecules is disordered in a 0.688 (15):0.312 (15) ratio. In both mol-ecules, the fused pyridine and pyrimidine rings adopt half-chair conformations. The dihedral angles between the furan and benzene rings are 81.00 (13) and 84.99 (10)° in the two mol-ecules. The mol-ecular structure is consolidated by intra-molecular N-H⋯O hydrog ...[more]

PMID: 23795138

Similar Datasets

(4-Fluoro-phen-yl)[6-(2-fur-yl)-7-nitro-2,3,4,6,7,8-hexa-hydro-1H-pyrido[1,2-a]pyrimidin-9-yl]methanone.

Project description:In the title compound, C(19)H(18)FN(3)O(4), the fused pyridine and pyrimidine rings adopt half-chair conformations. The structure displays intra-molecular N-H?O and inter-molecular N-H?F hydrogen bonding.

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Project description:The title compound (also known as 9-hy-droxy-risperidone), C(23)H(27)FN(4)O(3), is a heterocyclic compound with manifold pharmacological properties. The hy-droxy group shows disorder over two positions, with site-occupancy factors of 0.856?(2) and 0.144?(2). The piperidine ring adopts a chair conformation, while the annulated ring bearing the hy-droxy group is present in a half-chair conformation. Classical O-H?O hydrogen bonds as well as C-H?N contacts connect the mol-ecules into undulating sheets lying perpendicular to the crystallographic b axis. The shortest centroid-centroid distance between two centers of gravity is 3.5867?(8)?Å and is apparent between the benzoxazole moiety and the six-membered ring bearing the keto substituent.

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[5-(2-Fur-yl)-6-nitro-1,2,3,5,6,7-hexa-hydro-imidazo[1,2-a]pyridin-8-yl](phen-yl)methanone.

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(R)-4-[2-(Methyl-sulfanyl)pyrimidin-4-yl]-1-(tetra-hydro-furan-3-yl)-1H-pyrazol-5-amine.

Project description:The title compound, C(12)H(15)N(5)OS, was obtained by reaction of 2-(2-(methyl-thio)pyrimidin-4-yl)-3-oxopropane-nitrile with (tetra-hydro-furan-3-yl)hydrazine dihydro-chloride, and the racemic product was subsequently separated by chiral chromatography (first peak; [α](D) (20) = +51.3°). The chiral center at the substituted atom of the tetra-hydro-furanyl group has an R-configuration. The pyrimidine and pyrazolyl rings are almost coplanar, their mean planes forming a dihedral angle of 6.4 (1)°. One of the H atoms of the amino group participates in an intra-molecular hydrogen bond with the pyrimidine N atom in position 3. The second H atom is involved in an inter-molecular hydrogen bond, which links the mol-ecules into an infinite chain.

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N-(9,11-Dimeth-oxy-4-oxo-2,3,4,6,7,11b-hexa-hydro-1H-pyrido[2,1-a]isoquinolin-3-yl)benzamide.

Project description:The title schulzeine derivative, C(22)H(24)N(2)O(4), crystallizes with two crystallographically independent mol-ecules of almost identical conformation in the asymmetric unit. The tricyclic core of schulzeine has a fused-three-ring system comprising the tetra-hydro-isoquinoline and ?-lactam moieties. In both mol-ecules, the pyridine ring adopts a twisted-boat conformation, whereas the lactam ring is in a boat conformation. The two meth-oxy groups are slightly twisted from the attached benzene ring [C-O-C-C torsion angles = -21.3?(2) and -20.5?(2)° in mol-ecule A, and -6.3?(2) and -16.2?(2)° in mol-ecule B] and the benzamide moiety is in a (-)-synclinal conformation with respect to the lactam ring. In the crystal, mol-ecules are linked into V-shaped dimers by inter-molecular N-H?O hydrogen bonds and weak C-H?O inter-actions. These dimers are stacked into V-shaped columns along the a axis. Adjacent columns are further linked in an anti-parallel manner. C-H?? inter-actions are also observed.

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4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-[2-(2-methyl-4-oxo-6,7,8,9-tetra-hydro-4H-pyrido[1,2-a]pyrimidin-3-yl)eth-yl]piperidinium nitrate.

Project description:In the risperidone cation of the title compound, C(23)H(28)FN(4)O(2) (+)·NO(3) (-), the piperidine ring adopts a chair conformation and the tetra-hydro-pyridine ring is disordered over two orientations in a 0.620?(11):0.380?(11) ratio. N-H?O, C-H?O and C-H?F hydrogen bonds are present in the crystal structure.

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(R)-N-Methyl-4-[2-(methyl-sulfan-yl)pyrimidin-4-yl]-1-(tetra-hydro-furan-3-yl)-1H-pyrazol-5-amine.

Project description:The chiral center at the substituted atom of the tetra-hydro-furanyl ring in the title compound, C(13)H(17)N(5)OS, has an R configuration. The methyl-sulfanylpyrimidine group and the pyrazole ring are almost coplanar [the maximum deviation from this plane is 0.070?(4)?Å], the N-Me substituent being displaced from the methyl-sulfanylpyrimidine-pyrazole plane by 0.880?(4)?Å. The secondary amine group participates in an intra-molecular hydrogen bond with the pyrimidine N atom in position 3.

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Racemic N-methyl-4-[2-(methyl-sulfan-yl)-pyrimidin-4-yl]-1-(tetra-hydro-furan-3-yl)-1H-pyrazol-5-amine.

Project description:The title compound, C(13)H(17)N(5)OS, was obtained by cyclo-addition of 2-[2-(methyl-sulfan-yl)pyrimidin-4-yl]-3-oxo-propane-nitrile with (tetra-hydro-furan-3-yl)hydrazine dihydro-chloride and subsequent N-methyl-ation of 4-[2-(methyl-sulfan-yl)-pyrimidin-4-yl]-1-(tetra-hydro-furan-2-yl)-1H-pyrazol-5-amine with methyl iodide. The two mol-ecules in the asymmetric unit have opposite absolute configurations and are related by a noncrystallographic inversion center. Both feature intra-mol-ecular N-H?N hydrogen bonds. The geometry of the mol-ecules is similar to that observed in the structure of a single enanti-omer of the title compound.

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Crystal structure of (E)-9-(4-nitro-benzyl-idene)-8,9-di-hydro-pyrido[2,3-d]pyrrolo-[1,2-a]pyrimidin-5(7H)-one.

Project description:The title compound, C17H12N4O3, a pyrido-pyrrolo-pyrimidine derivative, is almost planar. The nitro-benzene ring is inclined to the mean plane of the 8,9-di-hydro-pyrido[2,3-d]pyrrolo-[1,2-a]pyrimidin-5(7H)-one moiety (r.m.s. deviation = 0.023 Å) by 6.8 (1)°. In the crystal, mol-ecules are linked via C-H⋯O and C-H⋯N hydrogen bonds, forming layers parallel to (101).

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1-[(1,3-Dithio-lan-2-yl)meth-yl]-6-methyl-8-nitro-1,2,3,5,6,7-hexa-hydro-imidazo[1,2-c]pyrimidine.

Project description:In the title compound, C(11)H(18)N(4)O(2)S(2), the dithiol-ane ring displays an envelope conformation, the tetra-hydro-pyrimidine ring has a conformation that is between half-chair and screw-boat, and the imidazole ring is essentially planar (r.m.s. deviation = 0.0017 Å). No significant directional inter-molecular inter-actions are present in the structure.

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