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4-Nitro-phenyl 2-bromo-2-methyl-propano-ate.

ABSTRACT: In the title compound, C(10)H(10)BrNO(4), the planes of the carboxyl-ate and nitro groups are rotated by 60.53 (13) and 6.4 (3)°, respectively, to the benzene ring. In the crystal, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into zigzag chains parallel to the c axis.

SUBMITTER: Rizzoli C

PROVIDER: S-EPMC3051967 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Methyl 3-[(6-nitro-4-oxo-3-phenyl-3,4-di-hydro-quinazolin-2-yl)sulfan-yl]propano-ate.

Project description:In the title compound, C18H15N3O5S, the approximately planar quinazoline ring system [maximum deviation = 0.097?(3)?Å] forms a dihedral angle of 76.53?(19)° with the phenyl ring. The terminal -C(=O)-O-C group is disordered over two sets of sites with a site-occupancy ratio of 0.811?(17):0.189?(17). In the crystal, mol-ecules are linked via weak C-H?O hydrogen bonds into sheets parallel to the ac plane.

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Methyl 3-[4-(4-nitro-benz-yloxy)phen-yl]propano-ate.

Project description:The title compound, C(17)H(17)NO(5), crystallizes with two mol-ecules (A and B) in the asymmetric unit. The conformational structures of the two mol-ecules show small but significant differences in the dihedral angles between the two aryl rings with values of 18.8?(1)° for mol-ecule A and 7.5?(1)° for mol-ecule B. In mol-ecule A, the propano-ate group is twisted out of the plane of the benzene group [C(ar)-C(ar)-C-C torsion angle = -44.9?(2)°], while for mol-ecule B, this group lies closer to the plane [C(ar)-C(ar)-C-C torsion angle = 8.6?(3)°]. C-H?O inter-actions characterize the crystal-packing inter-actions in this compound.

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(R*)-Methyl 2-(2,6-dimeth-oxy-3,5-di-nitro-benzamido)-propano-ate.

Project description:In the title mol-ecule, C(13)H(15)N(3)O(9), the nitro groups are tilted with respect to the benzene mean plane by 22.8?(3) and 31.6?(3)°. The meth-oxy groups are in a cis orientation relative to the ring. In the crystal, mol-ecules are linked by strong N-H?O hydrogen bonds into C(3) chains along [100].

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Methyl 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)(4-nitro-phen-yl)meth-yl]amino}-3-phenyl-propano-ate.

Project description:The mol-ecule of the title compound, C(27)H(24)N(4)O(5), exists in the keto-enamine tautomeric form, stabilized by an intra-molecular N-H?O hydrogen bond. An intra-molecular C-H?·O hydrogen bond also occurs. In the crystal, C-H?O hydrogen bonds link the mol-ecules into chains.

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(2R,3S)-Methyl 2-hy-droxy-3-(4-methyl-benzene-sulfonamido)-3-phenyl-propano-ate.

Project description:In the title mol-ecule, C(17)H(19)NO(5)S, the p-tolyl ring is oriented approximately parallel to the phenyl ring [dihedral angle = 17.2?(1)°], resulting in an intra-molecular ?-? inter-ation [centroid-centroid distance = 3.184?(10)?Å]. In the crystal, mol-ecules are linked through O-H?O and C-H?O hydrogen bonds, forming hydrogen-bonded sheets lying diagonally across the ac face.

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Methyl 3-(3-benzoyl-thio-ureido)propano-ate.

Project description:In the title compound, C(12)H(14)N(2)O(3)S, the propyl acetate group and the benzoyl group adopt a cis-trans conformation, respectively, with respect to the thiono S atom across the C-N bonds. The phenyl ring is twisted relative to the the thio-urea mean plane, forming a dihedral angle of 24.16?(9)°. An intra-molecular N-H?O hydrogen bond occurs. The crystal packing is stabilized by inter-molecular N-H?O and C-H?O hydrogen bonds, forming a chain along the a axis.

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Dicyclo-hexyl-ammonium (S)-2-azido-3-phenyl-propano-ate.

Project description:The asymmetric unit of the title compound, C(12)H(24)N(+)·C(9)H(8)N(3)O(2) (-), consists of two dicyclo-hexyl-ammonium cations linked to two (S)-2-azido-3-phenyl-propano-ate anions by four short N-H?O hydrogen bonds with N?O distances in the range 2.712?(3)-2.765?(3)?Å. The dicyclo-hexyl-ammonium cations and the aryl and carboxyl-ate groups of the anion are related by a pseudo-inversion centre, with overall crystallographic inversion symmetry for the structure broken by the chirality of the ?-C atoms of the anions.

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Crystal structure of methyl (2R,3S)-3-[(tert-butyl-sulfin-yl)amino]-2-fluoro-3-phenyl-propano-ate.

Project description:The title compound, C14H20FNO3S, contains two chiral carbon centres and the absolute configuration has been confirmed as (2R,3S). In the crystal, adjacent mol-ecules are linked by weak C-H⋯O hydrogen bonds, generating zigzag chains along the a-axis direction.

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(1H-1,2,3-Benzotriazol-1-yl)methyl 2,2-dimethyl-propano-ate.

Project description:In the title compound, C(12)H(15)N(3)O(2), the dihedral angle between the mean planes of the benzene and triazole rings is 0.331?(53) °. The side chain of the pivalate unit forms a dihedral angle of 69.04?(12)° with the benzotriazole unit. The ester group and two methyl groups of the pivalate unit are disordered with an occupancy ratio of 0.731?(3):0.269?(3). In the crystal, weak ?-? stacking inter-actions are observed between inversion-related benzene rings [centroid-centroid distance = 3.9040?(1)?Å].

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