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1.  Crystal structure of 2-meth­oxy-2-[(4-methyl­phen­yl)sulfan­yl]-1-phenyl­ethan-1-one 
In the title β-thio­carbonyl compound, C16H16O2S, the carbonyl and meth­oxy O atoms are approximately coplanar [O—C—C—O torsion angle = −18.2 (5)°] and syn to each other, and the tolyl ring is orientated to lie over them. The dihedral angle between the planes of the two rings is 44.03 (16)°. In the crystal, supra­molecular chains are formed along the c axis mediated by C—H⋯O inter­actions involving methine and methyl H atoms as donors, with the carbonyl O atom accepting both bonds; these pack with no specific inter­molecular inter­actions between them.
PMCID: PMC4331849
crystal structure; β-thio­carbon­yl; C—H⋯O inter­actions
2.  Crystal structure of [(2R,3R,4S)-3,4-bis(acet­yloxy)-5-iodo-3,4-di­hydro-2H-pyran-2-yl]methyl acetate 
In the title compound, C12H15IO7, the 3,4-di­hydro-2H-pyran ring is in a distorted half-boat conformation with the atom bearing the acet­yloxy group adjacent to the C atom bearing the methyl­acetate group lying 0.633 (6) Å above the plane of the remaining ring atoms (r.m.s. deviation = 0.0907 Å). In the crystal, mol­ecules are linked into a supra­molecular chain along the a axis through two C—H⋯O inter­actions to the same acceptor carbonyl O atom; these chains pack with no specific inter­molecular inter­actions between them.
PMCID: PMC4331918
Crystal structure; carbohydrate; conformation; C—H⋯O inter­actions; crystal structure
3.  Crystal structure of ethyl 2-[(4-bromo­phen­yl)amino]-3,4-di­methyl­pent-3-enoate 
In the title compound, C15H20BrNO2, there are two independent mol­ecules (A and B) comprising the asymmetric unit and these adopt very similar conformations. In A, the dihedral angle between the CO2 and MeC=CMe2 groups is 80.7 (3)°, and these make dihedral angles of 3.5 (3) and 84.09 (16)°, respectively, with the bromo­benzene ring. The equivalent dihedral angles for mol­ecule B are 78.4 (3), 2.1 (3) and 78.37 (12)°, respectively. The most prominent inter­actions in the crystal packing are amine-N—H⋯O(carbon­yl) hydrogen bonds between the two independent mol­ecules, resulting in non-centrosymmetric ten-membered {⋯OC2NH}2 synthons. Statistical disorder is noted for each of the terminal methyl groups of the ethyl residues.
PMCID: PMC4257164  PMID: 25484707
crystal structure; hydrogen bonding; amine
4.  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.
PMCID: PMC4186193  PMID: 25309202
crystal structure; hydrogen bonding; π–π inter­actions
5.  Ethyl (2Z)-3-oxo-2-(3,4,5-tri­meth­oxy­benzyl­idene)butano­ate 
In the title compound, C16H20O6, the conformation about the C=C double bond [1.344 (2) Å] is Z. With respect to this bond, the ketone is almost coplanar [C—C—C—O torsion angle = −179.60 (10)°] and the ester is almost perpendicular [C—C—C—O = 78.42 (13)°]. The meth­oxy substituents of the central benzene ring are either almost coplanar [C—C—O—C = 3.54 (15) and 177.70 (9)°] or perpendicular [C—C—O—C = 80.08 12)° for the central substituent]. In the crystal, the three-dimensional architecture features C—H⋯O and π–π [inter-centroid distance = 3.6283 (6) Å] inter­actions.
PMCID: PMC3884456  PMID: 24427096
6.  3,3-Bis(4-bromo­phenyl­sulfan­yl)-1-methyl­piperidin-2-one 
In the title compound, C18H17Br2NOS2, the conformation of the piperidin-2-one ring is based on a half-chair with the methyl­ene C atom diagonally opposite the N atom being 0.649 (3) Å above the plane of the remaining five atoms (r.m.s. deviation = 0.1205 Å). The S atoms occupy axial and bis­ectional positions, and the dihedral angle between the benzene rings of 59.95 (11)° indicates a splayed disposition. Helical supra­molecular chains along the b axis sustained by C—H⋯O inter­actions is the major feature of the crystal packing. The chains are connected into a three-dimensional architecture by C—H⋯Br and C—H⋯π inter­actions.
PMCID: PMC3629608  PMID: 23634095
7.  (±)-(4aR,5R,8S,8aR)-8-(tert-Butyl­dimethyl­sil­yloxy)-2,5,8a-trimethyl-4a,5,8,8a-tetra­hydro­naphthalene-1,4-dione 
In the title compound, C19H30O3Si, both rings adopt a half-boat conformation. Overall, the mol­ecule approximates a U-shape as the cyclo-2-ene-1,4-dione and butyl­dimethyl­sil­yloxy substituents lie to the same side of the central cyclo­hexene ring; the methyl substituent lies to the other side of the mol­ecule. In the crystal, linear supra­molecular chains along the b axis are sustained by C—H⋯O inter­actions.
PMCID: PMC3588414  PMID: 23476523
8.  3-Ethenyl-1-(4-methyl­phenyl­sulfon­yl)-1H-indole 
Two independent but very similar mol­ecules comprise the asymmetric unit of the title compound, C17H15NO2S. The mol­ecules have L-shapes with the dihedral angles between the fused-ring system (r.m.s. deviations = 0.036 and 0.019 Å, respectively) and the benzene ring being almost the same, i.e. 82.98 (12) and 84.46 (13)°, respectively. The terminal ethenyl group is almost coplanar with the ring to which it is connected [C—C—C—C torsion angles = −173.7 (4) and −171.7 (4)°, respectively]. Supra­molecular arrays parallel to (-124) stabilized by C—H⋯O and C—H⋯π inter­actions feature in the crystal packing.
PMCID: PMC3379403  PMID: 22719601
9.  4,4-Dimethyl-2-[3-nitro-2-phenyl-1-(phenyl­sulfan­yl)prop­yl]-4,5-dihydro-1,3-oxazole 
In the title compound, C20H22N2O3S, the oxazoline ring is planar (r.m.s. deviation = 0.045 Å) and forms dihedral angles of 47.24 (8) and 10.11 (8)° with the S- and C-bound phenyl rings, respectively. The nitro group lies to the same side of the mol­ecule as the oxazoline ring but is orientated so as not to inter­act with the ring. Linear supra­molecular chains along [010] are formed via C—H⋯O and C—H⋯S contacts. Chains are consolidated into a three-dimensional architecture by C—H⋯π and van der Waals inter­actions.
PMCID: PMC3344158  PMID: 22606161
10.  1-[(Z)-2-Butyl­tellan­yl-1-chloro­ethen­yl]­cyclo­hex-1-ene 
The TeII atom in the title mol­ecule, C12H19ClTe, is coordinated in a V-shaped geometry by C atoms derived from the disparate organic substituents. A short intramolecular C—H⋯Cl contact occurs owing to the proximity of the ethene bond in the six-membered ring to the Cl atom. In the crystal, mol­ecules assemble into layers parallel to the ac plane, with the closest inter­actions between them being of the Te⋯Te type [3.9993 (16) Å].
PMCID: PMC3297909  PMID: 22412712
11.  (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.
PMCID: PMC3238985  PMID: 22199834
12.  (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.
PMCID: PMC3238859  PMID: 22199712
13.  (4R,4aS,4bS,7R,10aR)-4-Hy­droxy-4a,7-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, and each of the B and C rings adopts a distorted half-chair conformation with the methine C atom in the CH2C(H)C(=O) residue, common to both rings, lying 0.6397 (19) and 0.6328 (18) Å out of the approximate plane defined by the remaining five C atoms (r.m.s. deviations = 0.0791 and 0.0901 Å for rings B and C, respectively). Helical supra­molecular chains along the a axis mediated by hy­droxy–carbonyl O—H⋯O hydrogen bonds feature in the crystal packing.
PMCID: PMC3247520  PMID: 22220138
14.  1-Methyl-3,3-bis­[(4-methyl­phen­yl)sulfan­yl]piperidin-2-one 
The piperidone ring in the title compound, C20H23NOS2, has a half-chair distorted to a twisted-boat conformation [Q T = 0.5200 (17) Å]. One of the S-bound benzene rings is almost perpendicular to the least-squares plane through the piperidone ring, whereas the other is not [dihedral angles = 75.28 (5) and 46.41 (5) Å, respectively]. In the crystal, the presence of C—H⋯O and C—H⋯π inter­actions leads to the formation of supra­molecular layers in the ab plane.
PMCID: PMC3201309  PMID: 22065241
15.  [(2R,3S,6S)-3-Acet­yloxy-6-(1-phenyl-1H-1,2,3-triazol-4-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate 
In the title compound, C18H19N3O5, the 3,6-dihydro-2H-pyran ring adopts a half-chair, distorted towards a half-boat, conformation with Q T = 0.5276(14) Å. The benzene ring is twisted out of the place of the triazole ring [dihedral angle = 23.54 (8)°]. In the crystal, supra­molecular layers in the ac plane are formed through C—H⋯O and C—H⋯π(triazole) inter­actions. These stack along the b axis being connected by C—H⋯N contacts.
PMCID: PMC3201326  PMID: 22065651
16.  [(2S,5R)-1-Methyl-5-phenyl­pyrrolidin-2-yl]diphenyl­methanol 
In the title compound, C24H25NO, the phenyl and diphenyl­methanol substituents are syn to each other. The pyrrolidine ring has an envelope conformation with the flap atom being the C atom bearing the phenyl substituent. The hy­droxy group forms an intra­molecular hydrogen bond with the pyrrolidine N atom, and the phenyl rings lie to same side of the mol­ecule. The crystal packing features C—H⋯π inter­actions. Two slightly displaced co-planar orientations were found for one of the phenyl rings; the major component had a site-occupancy factor of 0.782 (15).
PMCID: PMC3151780  PMID: 21837179
17.  1-[(Z)-1-Bromo-2-(butyl­dichloro-λ4-tellan­yl)ethen­yl]cyclo­hex-1-ene 
The TeIV atom in the title compound, [Te(C4H9)(C8H10Br)Cl2] or C12H19BrCl2Te, is in a distorted ψ-trigonal–bipyramidal geometry, with the lone pair of electrons projected to occupy a position in the equatorial plane, and with the Cl atoms being mutually trans [172.48 (4)°]. Close intra­molecular [Te⋯Br = 3.3444 (18) Å] and inter­molecular [Te⋯Cl = 3.675 (3) Å] inter­actions are observed. The latter lead to centrosymmetric dimers which assemble into layers in the bc plane. The primary connections between layers are of the type C—H⋯Cl.
PMCID: PMC3151772  PMID: 21837135
18.  1-(4-Bromo­phen­yl)-2-ethyl­sulfinyl-2-(phenyl­selan­yl)ethanone monohydrate 
In the title hydrate, C16H15BrO2SSe·H2O, the sulfinyl O atom lies on the opposite side of the mol­ecule to the Se and carbonyl O atoms. The benzene rings form a dihedral angle of 51.66 (17)° and are splayed with respect to each other. The observed conformation allows the water mol­ecules to bridge sulfinyl O atoms via O—H⋯O hydrogen bonds, generating a linear supra­molecular chain along the b axis; the chain is further stabilized by C—H⋯O contacts. The chains are held in place in the crystal structure by C⋯H⋯π and C—Br⋯π inter­actions.
PMCID: PMC3089188  PMID: 21754419
19.  Ethyl (2E)-2-(2H-1,3-benzodioxol-5-yl­methyl­idene)-4-chloro-3-oxobutano­ate 
In the title compound, C14H13ClO5, the five-membered ring is in an envelope conformation with the methyl­ene C-atom being the flap. The conformation about the C=C double bond [1.341 (2) Å] is E. The chloro­propan-2-one residue is approximately orthogonal to the remaining mol­ecule [dihedral angle = 88.03 (6)°]. In the crystal, the mol­ecules associate via C—H⋯O inter­actions, involving both carbonyl-O atoms, giving rise to an undulating two-dimensional array in the ac plane.
PMCID: PMC3089165  PMID: 21754371
20.  3,3-Bis[(4-chloro­phen­yl)sulfan­yl]-1-methyl­piperidin-2-one 
The piperidone ring in the title compound, C18H17Cl2NOS2, has a distorted half-chair conformation. The S-bound benzene rings are approximately perpendicular to and splayed out of the mean plane through the piperidone ring [dihedral angles = 71.86 (13) and 46.94 (11)°]. In the crystal, C—H⋯O inter­actions link the mol­ecules into [010] supra­molecular chains with a helical topology. C—H⋯Cl and C—H⋯π inter­actions are also present.
PMCID: PMC3007065  PMID: 21588060
21.  5-Methyl-2,4-bis­(methyl­sulfan­yl)tricyclo­[,7]undeca-4,9-diene-3,6-dione1  
The structure analysis of the title compound, C14H16O2S2, shows the SMe and H atoms of the bond linking the six-membered rings to be syn and also to be syn to the bridgehead –CH2– group. Each of the five-membered rings adopts an envelope conformation at the bridgehead –CH2– group. The dione-substituted ring adopts a folded conformation about the 1,4-C⋯C vector, with the ketone groups lying to one side. The cyclo­hexene ring adopts a boat conformation.
PMCID: PMC2979396  PMID: 21579362
22.  2-Cyclo­hexyl-4-methyl­tetra­hydro­pyran-4-ol1  
In the title compound, C12H22O2, the 4-methyl­tetra­hydro­pyran-4-ol ring adopts a conformation close to that of a chair and with the two O atoms syn; the cyclo­hexyl group occupies an equatorial position and adopts a chair conformation. In the crystal packing, supra­molecular chains along the b axis are sustained by O—H⋯O hydrogen bonds. These are connected into undulating layers in the ab plane by C—H⋯O inter­actions.
PMCID: PMC2979019  PMID: 21579249
23.  3-(1-Hydr­oxy-2-phenyl­prop-2-en-1-yl)phenol 
Two independent pseudo-enanti­omeric mol­ecules comprise the asymmetric unit in the title compound, C15H14O2. While the central O—C—C—C residue approaches planarity [torsion angles = −15.8 (3) (mol­ecule a) and 15.4 (3)° (mol­ecule b)], the benzene rings are approximately orthogonal [the dihedral angles formed between the benzene rings are 62.89 (12) (mol­ecule a) and 80.15 (12)° (mol­ecule b)]. Two-dimensional arrays in the ab plane sustained by O—H⋯O hydrogen bonding are found in the crystal structure.
PMCID: PMC2979021  PMID: 21579096
24.  Bis[(4-methyl­phen­yl)ethyn­yl] telluride 
The tellurium atom in the title bis-ethynyl telluride, Te(C9H7)2 or C18H14Te, is located on a crystallographic twofold axis, the C—Te—C angle being 92.23 (15)°. The dihedral angle between the rings is 87.27 (7)°. In the crystal structure, mol­ecules are connected in chains parallel to the b axis and mediated by C—H⋯π inter­actions.
PMCID: PMC2983524  PMID: 21580428
25.  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.
PMCID: PMC2979917  PMID: 21579817

Results 1-25 (40)