Crystal Structure Of (3e)-3-[(4-nitrophenoxy) Methyl]-4-phenylbut-3-en-2-one

In the title compound, C17H15NO4, the conformation about the C=C double bond [1.348(2)Å] is E with the ketone group almost co-planar [C-C-C-C torsion angle = 7.2(2)°] but the phenyl group twisted away [C-C-C-C = 160.93(17)°]. The terminal aromatic rings are almost perpendicular to each other [dihedral angle = 81.61(9)°] giving the molecule an overall U-shape. The crystal packing feature benzene-C-H⋯O(ketone) contacts that lead to supramolecular helical chains along the b axis. These are connected by π-π interactions between benzene and phenyl rings [inter-centroid distance = 3.6648(14)Å], resulting in the formation of a supramolecular layer in the bc plane.709o1020o1021Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Moliterni, A.G.G., Spagna, R., (1999) J. Appl. Cryst32, pp. 115-119Brandenburg, K., (2006) DIAMOND, , Crystal Impact GbR, Bonn, Germany(2009) APEX2 and SAINT, , Bruker Bruker AXS Inc., Madison, Wisconsin, USA(2010) Marvinsketch, , http://www.chemaxon.com, ChemaxonFarrugia, L.J., (2012) J. Appl. Cryst45, pp. 849-854De Paula, B.R.S., Zampieri, D.S., Rodrigues, J.A.R., Moran, P.J.S., (2013) Tetrahedron: Asymmetry24, pp. 973-981Rodrigues, J.A.R., Moran, P.J.S., Conceicaõ, G.J.A., Fardelone, L.C., (2004) Food Technol. Biotechnol42, pp. 295-303Sheldrick, G.M., (1996) SADABS, , University of Göttingen, GermanySheldrick, G.M., (2008) Acta Cryst A64, pp. 112-122Westrip, S.P., (2010) J. Appl. Cryst43, pp. 920-92

Crystal structure of 5-(1,3-dithian-2-yl)-2H-1,3-benzodioxole

We thank Professor Regina H. A. Santos from IQSC–USP for the X-ray data collection. The Brazilian agencies CNPq (305626/2013-2 to JZS, 306121/2013-2 to IC and 308320/2010-7 to HAS), FAPESP (2012/00424-2 and 2013/21925-2) and CAPES are acknowledged for financial support.Peer reviewedPublisher PD

1-Benzoyl-5-phenyl-2-(propan-2-yl)-1,2,3,4-tetra­hydro­pyrimidin-4-one

The tetra­hydro­pyrimidinone ring in the title compound, C20H20N2O2, is in a half-boat conformation with the N—C—N C atom 0.580 (2) Å out of the plane defined by the remaining five atoms. In the crystal structure, mol­ecules are connected into centrosymmetric dimers via N—H⋯O inter­actions. The dimeric aggregates are linked into supra­molecular chains along the a axis via C—H⋯π inter­actions

2-[(4-Chlorophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure and Hirshfeld surface analysis

The title compound, C15H13ClO2S, comprises (4-chlorophenyl)sulfanyl, benzaldehyde and methoxy residues linked at a chiral methine-C atom (the crystal is racemic). A twist in the methine-C—C(carbonyl) bond [O—C—C—O torsion angle = 19.3 (7)⁰] leads to a dihedral angle of 22.2 (5)⁰ between the benzaldehyde and methine+methoxy residues. The chlorobenzene ring is folded to lie over the O atoms, with the dihedral angle between the benzene rings being 42.9 (2)⁰. In the crystal, the carbonyl-O atom accepts two C—H...O interactions with methyl- and methine-C—H atoms being the donors. The result is an helical supramolecular chain aligned along the c axis; chains pack with no directional interactions between them. An analysis of the Hirshfeld surface points to the important contributions of weak H...H and C...C contacts to the molecular packing

Crystal Structure Of 7-[(2e)-2-benzyl-idene-3-oxobut-oxy]-4-methyl-2h-chromen-2-one.

Two independent mol-ecules (A and B) comprise the asymmetric unit of the title compound, C21H18O4. There are significant conformational differences between the mol-ecules relating in particular to the relative orientation of the 3-oxo-2-(phenyl-methyl-idene)but-oxy substituent with respect to the superimposable chromen-2-one residues. To a first approximation, the substituents are mirror images; both are approximately perpendicular to the chromen-2-one fused ring system with dihedral angles of 88.50 (7) (A) and 81.96 (7)° (B). Another difference between the independent mol-ecules is noted in the dihedral angles between the adjacent phenyl and but-3-en-2-one groups of 8.72 (12) (A) and 27.70 (10)° (B). The conformation about the ethene bond in both mol-ecules is E. The crystal packing features C-H⋯O, C-H⋯π(ar-yl) and π-π [Cg⋯Cg = 3.6657 (8) and 3.7778 (8) Å] stacking inter-actions, which generate a three-dimensional network.71o222-22

(4aS,4bR,7R,10aS)-3,7-Dimethyl-10a-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-deca­hydro­phenanthrene-1,4-dione

In the title compound, C19H26O2, the A ring adopts a chair conformation, whereas the B and C rings both adopt distorted half-chair conformations with the quaternary C atom common to both rings lying 0.577 (3) and 0.648 (3) Å out of the approximate plane defined by the remaining five C atoms (r.m.s. deviations = 0.1386 and 0.1156 Å) for the B and C rings, respectively. Mol­ecules are assembled in the crystal through C—H⋯O inter­actions involving both carbonyl O atoms, which lead to supra­molecular chains aligned along the b axis

Ethyl (E)-2-methoxy­imino-2-(4-nitro­benzo­yl)acetate

The title mol­ecule, C12H12N2O6, features an E conformation about the oxime group. The methoxy­imino and ester residues are effectively coplanar with each other (r.m.s. deviation for the nine non-H atoms = 0.127 Å) and almost orthogonal [with dihedral angles of 99.44 (13) and −77.85 (13)°, respectively] to the carbonyl and nitro­phenyl groups which lie to either side of this central plane. The crystal structure is consolidated by C—H⋯O contacts

(4R*,4aS*,4bS*,5R*,10aR*)-4-Hy­droxy-4a,5-dimethyl-2-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-deca­hydro­phenan­thren-1-one

In the title compound, C19H28O2, the A ring adopts a chair conformation. Both the B and C rings adopt envelope conformations with the C atoms common to both rings and adjacent to the carbonyl and hydroxyl groups, respectively, lying 0.604 (3) and 0.634 (3) Å out of the mean planes defined by the remaining five C atoms of rings B and C, respectively (r.m.s. deviations = 0.0100 and 0.0157 Å, respectively). The formation of linear supra­molecular C(7) chains along the a axis mediated by hy­droxy-O—H⋯O(carbon­yl) hydrogen bonds is the most prominent feature of the crystal packing

(Z)-Ethyl 2-hydroxy­imino-2-(4-nitro­benz­yl)ethanoate

The title mol­ecule, C11H10N2O6, has a Z conformation about the C=N bond of the oxime unit. There are significant twists from planarity throughout the mol­ecule, the most significant being between the hydroxy­imino and ester groups which are effectively orthogonal with an N—C—C—Ocarbon­yl torsion angle of 91.4 (2)°. The crystal packing features oxime–benzoyl O—H⋯O contacts that lead to chains along [010] and C—H⋯O interactions also occur

2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry

The title compound, C15H13BrO2S, comprises three different substituents bound to a central (and chiral) methine-C atom, i.e. (4-bromophenyl)sulfanyl, benzaldehyde and methoxy residues: crystal symmetry generates a racemic mixture. A twist in the molecule is evident about the methine-C—C(carbonyl) bond as evidenced by the O—C—C—O torsion angle of -20.8 (7)⁰. The dihedral angle between the bromobenzene and phenyl rings is 43.2 (2)⁰, with the former disposed to lie over the oxygen atoms. The most prominent feature of the packing is the formation of helical supramolecular chains as a result of methyland methine-C—H...O(carbonyl) interactions. The chains assemble into a three-dimensional architecture without directional interactions between them. The nature of the weak points of contacts has been probed by a combination of Hirshfeld surface analysis, non-covalent interaction plots and interaction energy calculations. These point to the importance of weaker H...H and C—H...C interactions in the consolidation of the structure