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(Z)-Isobutyl 2-benzamido-3-(4-chloro-phen-yl)acrylate.

ABSTRACT: The title compound, C(20)H(20)ClNO(3), is a α-amino acid derivative which displays a Z configuration about the C=C double bond. The dihedral angle betwen the aromatic rings is 87.75 (12)°. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯N hydrogen bond. In the crystal structure, centrosymmetrically related mol-ecules inter-act through inter-molecular C-H⋯O hydrogen-bond inter-actions, forming dimers. The dimers are further linked into chains parallel to the a axis by N-H⋯O hydrogen bonds. The methyl groups of the isopropyl group are disordered over two positions with occupancy factors of 0.5.

SUBMITTER: Su GF

PROVIDER: S-EPMC2970985 | biostudies-literature |

REPOSITORIES: biostudies-literature

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(Z)-Ethyl 3-(4-chloro-benzamido)-2-cyano-3-(4-fluoro-phen-yl)acrylate.

Project description:The title compound, C(19)H(14)ClFN(2)O(3), was prepared by the reaction of ethyl (Z)-3-amino-2-cyano-3-(4-fluoro-phen-yl)acrylate and 4-chloro-benzoyl chloride. The dihedral angle between the chloro-benzene and fluoro-benzene rings is 66.18 (19)°. In addition to an intra-molecular N-H⋯O hydrogen bond, there are inter-molecular C-H⋯O and C-H⋯N hydrogen bonding inter-actions, which stabilize the crystal structure.

| S-EPMC2967997 | biostudies-literature

(Z)-Ethyl 3-(4-chloro-phen-yl)-2-cyano-3-(2,6-difluoro-benzamido)acrylate.

Project description:The title compound, C(19)H(13)ClF(2)N(2)O(3), was prepared by the reaction of (Z)-ethyl 3-amino-3-(4-chloro-phen-yl)-2-cyano-acrylate and 2,6-difluoro-benzoyl chloride. The dihedral angle between the chloro-benzene and fluoro-benzene rings is 37.0 (1)°. The ethyl group is disordered over two positions [occupancies = 0.52 (2):0.48 (2)]. In addition to intra-molecular N-H⋯O and N-H⋯F hydrogen bonds, the crystal packing shows the mol-ecules to be connected by inter-molecular C-H⋯O and C-H⋯N hydrogen bonds.

| S-EPMC2959890 | biostudies-literature

Ethyl 2-(4-chloro-phen-yl)-3-(3,5-dimethoxy-phen-oxy)acrylate.

Project description:The title compound, C(19)H(19)ClO(5), displays a dihedral angle of 74.7 (3)° between the mean planes of the 4-chloro-phenyl and phenol rings.

| S-EPMC2959914 | biostudies-literature

Crystal structures of methyl (E)-3-(2-chloro-phen-yl)-2-({2-[(E)-2-nitro-vin-yl]phen-oxy}meth-yl)acrylate and methyl (E)-2-({4-chloro-2-[(E)-2-nitro-vin-yl]phen-oxy}meth-yl)-3-(2-chloro-phen-yl)acrylate.

Project description:The title compounds, C19H16ClNO5, (I), and C19H15Cl2NO5, (II), both crystallize in the monoclinic space group P21/n. They differ essentially in the orientation of the methyl acetate group, with the C=O bond directed towards the NO2 group in (I) but away from it in (II). In compound (I), the mean plane of the methyl acrylate unit is planar, with a maximum deviation of 0.0044 (2) Å for the methyl C atom, while in (II) this deviation is 0.0147 Å. The inter-planar angles between the two aromatic rings are 74.87 (9) and 75.65 (2)° for compounds (I) and (II), respectively. In both compounds, the methyl acrylate and nitro-vinyl groups each adopt an E conformation about the C=C bond. In the crystal of (I), mol-ecules are linked by C-H⋯O hydrogen bonds forming chains along the b axis. The chains are linked via C-H⋯Cl hydrogen bonds, forming sheets parallel to the ab plane. The sheets are linked via C-H⋯π inter-actions, forming a three-dimensional structure. In the crystal of (II), mol-ecules are linked by pairs of C-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(30) ring motif. The dimers are linked via C-H⋯O hydrogen bonds, forming sheets parallel to the ac plane and enclosing R 4 (4)(28) ring motifs. The sheets are linked via parallel slipped π-π inter-actions (inter-centroid distances are both ca 3.86 Å), forming a three-dimensional structure.

| S-EPMC4770962 | biostudies-literature

N'-[(E)-4-Chloro-benzyl-idene]-2-(4-isobutyl-phen-yl)propanohydrazide.

Project description:The asymmetric unit of title compound, C(20)H(23)ClN(2)O, consists of two crystallographically independent mol-ecules (A and B) in which the orientations of the 4-isobutyl-phenyl units are different. The isobutyl group of mol-ecule B is disordered over two positions with occupancies of 0.850?(5) and 0.150?(5). The dihedral angle between the two benzene rings is 88.70?(9)° in mol-ecule A and 89.38?(9)° in mol-ecule B. The independent mol-ecules are linked together into chains along [100] by N-H?O and C-H?O hydrogen bonds, and by C-H?? inter-actions. In the chain, N-H?O and C-H?O hydrogen bonds generate R(2) (1)(6) ring motifs. In addition, C-H?N hydrogen bonds are observed. The presence of pseudosymmetry in the structure suggests the higher symmetry space group Pbca but attempts to refine the structure in this space group resulted in high R (0.119) and wR (0.296) values.

| S-EPMC2969596 | biostudies-literature

(Z)-Methyl 2-bromo-methyl-3-(2-chloro-phen-yl)acrylate.

Project description:In the title compound, C(11)H(10)BrClO(2), the dihedral angle between the benzene ring and the plane of the acrylate unit is 62.1?(1)°. The crystal packing is stabilzed by inter-molecular C-H?O hydrogen bonds and C-Cl?? inter-actions [Cl?centroid = 3.829?(1)?Å and C-Cl?centroid = 165.3?(1)°].

| S-EPMC3201457 | biostudies-literature

6-(4-Chloro-phen-yl)-2-isobutyl-imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C(14)H(14)ClN(3)S, the imidazo[2,1-b][1,3,4]thia-diazole system is essentially planar, with a maximum deviation of 0.006?(2)?Å. The dihedral angle between the imidazo[2,1-b][1,3,4]thia-diazole and chloro-phenyl rings is 5.07?(8)°. In the crystal, there are no classical hydrogen bonds but stabilization is provided by weak ?-? [centroid-centroid distance = 3.5697?(11)?Å] and C-H?? inter-actions.

| S-EPMC3050343 | biostudies-literature

(E)-Methyl 3-(4-chloro-phen-yl)-2-{2-[(E)-(hy-droxy-imino)-meth-yl]phen-oxy-meth-yl}acrylate.

Project description:In the title compound, C(18)H(16)ClNO(4), the dihedral angle between the mean planes through the aromatic rings is 83.8?(8)°. The hy-droxy-ethanimine group is essentially coplanar with the ring to which it is attached [O-N-C-C torsion angle = -177.96?(13)°]. The mol-ecules are linked into centrosymmetric R(2) (2)(6) dimers via O-H?N hydrogen bonds. The crystal packing is further stabilized by C-H?O inter-actions.

| S-EPMC3201559 | biostudies-literature

8-{[(E)-3-(2-Chloro-phen-yl)acrylo-yloxy]imino}-12,13-ep-oxy-trichethec-9-en-4-yl (E)-3-(2-chloro-phen-yl)acrylate.

Project description:In the title compound, C(33)H(31)Cl(2)NO(6), the five-membered ring displays an envelope conformation, whereas the two six-membered rings both exhibit a chair conformation. As for the seven-membered ring, the dihedral angle between the mean planes formed by the four C atoms of the envelope unit and the three C and one O atoms of the six-membered chair is 69.08 (4)°, and these two mean planes are nearly perpendicular to the ep-oxy ring, making dihedral angles of 87.53 (4) and 88.67 (4)°, respectively.

| S-EPMC3247573 | biostudies-literature

1-[2-(4-Isobutyl-phen-yl)propano-yl]thiosemicarbazide.

Project description:In the title compound, C(14)H(21)N(3)OS, inter-molecular N-H?O inter-actions generate ten-membered rings with R(2) (2)(10) ring motifs, whereas N-H?S inter-actions generate eight, 14- and 16-membered rings with R(2) (2)(8), R(4) (4)(14) and R(4) (4)(16) ring motifs, respectively. There are weak intra-molecular N-H?? inter-actions which might influence the conformation of the mol-ecule. The compound has a stereogenic center but the space group is centrosymmetic so the mol-ecule exists as a racemate.

| S-EPMC2968597 | biostudies-literature

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