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Crystal structure of 2-oxo-2-phenyl-ethyl diiso-propyl-carbamate.

ABSTRACT: In the mol-ecular structure of the title compound, C₁₅H₂₁NO₃, the urethane function and the benzoyl group are almost perpendicular to each other [dihedral angle 88.97 (5)°]. In the crystal structure, infinite supra-molecular layers in the bc plane are formed by weak C-H⋯O hydrogen bonds.

SUBMITTER: Martens V

PROVIDER: S-EPMC8340964 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 2-oxo-1,2-di-phenyl-ethyl diiso-propyl-carbamate.

Project description:The title compound, C21H25NO3, crystallized as a racemic twin in the Sohnke space group P21. In the mol-ecular structure of the title compound, both enanti-omers show a highly similar conformation with the urethane function and the benzoyl group showing an almost perpendicular arrangement [the dihedral angle is 72.46 (8)° in the S-enanti-omer and 76.21 (8)° in the R-enanti-omer]. In the crystal structure, mol-ecules of both enanti-omers show infinite helical arrangements parallel to the b axis formed by weak C-H⋯O hydrogen bonds between the phenyl ring of the benzoyl group and the carbamate carbonyl group. In case of the R-enanti-omer, this helix is additionally stabilized by a bifurcated hydrogen bond between the carbonyl function of the benzoyl group towards both phenyl groups of the mol-ecule.

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Crystal structure of 4-(2,2-di-methyl-propanamido)-pyridin-3-yl N,N-diiso-propyl-dithio-carbamate.

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Crystal structure of bis-(diiso-propyl-ammonium) molybdate.

Project description:The organic-inorganic title salt, (C6H16N)2[MoO4] or ( i Pr2NH2)2[MoO4], was obtained by reacting MoO3 with diiso-propyl-amine in a 1:2 molar ratio in water. The molybdate anion is located on a twofold rotation axis and exhibits a slightly distorted tetra-hedral configuration. In the crystal structure, the diiso-propyl-ammmonium ( i Pr2NH2)+ cations and [MoO4]2- anions are linked to each other through N-H?O hydrogen bonds, generating rings with R 12 12(36) motifs that give rise to the formation of a three-dimensional network. The structure was refined taking into account inversion twinning (ratio of ca 4:1 between the two domains).

| S-EPMC6218890 | biostudies-other

Ethyl N-(2-benzoyl-3-oxo-3-phenyl-propano-yl)carbamate.

Project description:In the title compound, C(19)H(17)NO(5), the dihedral angle between the phenyl groups is 79.55?(15)°. The terminal eth-oxy group is disordered over two orientations in a 0.873?(6):0.127?(6) ratio. In the crystal, mol-ecules are linked by N-H?O and C-H?O hydrogen bonds into [001] chains which incorporate R(1) (2)(6) loops. A very weak C-H?? contact also occurs.

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O-Propyl N-phenyl-thio-carbamate.

Project description:Two independent mol-ecules comprise the asymmetric unit in the title thio-carbamide derivative, C(10)H(13)NOS. These differ in the relative orientations of terminal ethyl groups [C-C-C-O torsion angles = -66.95?(13) and 55.92?(13)°, respectively]. The phenyl ring is twisted out of the plane of the central residue [C(q)-N-C(ph)-C(ph) = -146.20?(12) and -144.15?(12)°, respectively; q = quaternary and ph = phen-yl]. The independent mol-ecules are linked into a dimeric aggregate by N-H?S hydrogen bonds and an eight-membered thio-amide {?H-N-C=S}(2) synthon.

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Crystal structure of ethyl N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1H-pyrazol-4-yl)carbamate.

Project description:In the title compound, C14H17N3O3, the dihedral angle between the benzene ring and the five-membered di-hydro-pyrazole ring is 52.26?(9)°. The ethyl ester group is approximately planar (r.m.s. deviation 0.0568?Å) and subtends an angle 67.73?(8)° to the pyrazole ring. In the crystal, molecules are linked by pairs of N-H?O hydrogen bonds, forming inversion dimers with an R 2 (2)(10) ring motif. Weaker C-H?O contacts link these dimers into a three-dimensional network of mol-ecules stacked along the a-axis direction. Offset ?-? stacking inter-actions between the benzene rings [centroid-to-centroid distance = 3.8832?(12)?Å] further stabilize the crystal packing.

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Crystal structure of ethyl 2-(4-chlorophenyl)-3-cyclopentyl-4-oxo-1-propyl-imidazolidine-5-carboxylate.

Project description:The title compound, C20H27ClN2O3, was obtained via an original synthesis method. The central heterocyclic ring adopts a shallow envelope conformation, with the N atom bearing the cyclo-pentane ring as the flap [deviation from the other atoms = 0.442 (2) Å]. The cyclo-pentane ring adopts a twisted conformation about one of the CN-C bonds: the exocyclic C-N bond adopts an equatorial orientation. The dihedral angles between the central ring (all atoms) and the pendant five- and six-membered rings are 10.3 (2) and 87.76 (14)°, respectively. In the crystal, C-H⋯O inter-actions link the mol-ecules into [011] chains. A weak C-H⋯Cl inter-action links the chains into (100) sheets. A mechanism for the cyclization reaction is proposed.

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