PMCC PMCC

Search tips
Search criteria

Advanced
Results 1-21 (21)
 

Clipboard (0)
None

Select a Filter Below

Journals
Year of Publication
Document Types
1.  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.
doi:10.1107/S205698901402564X
PMCID: PMC4331918
Crystal structure; carbohydrate; conformation; C—H⋯O inter­actions; crystal structure
2.  Crystal structure of (3E)-3-(2,4-di­nitro­phen­oxy­meth­yl)-4-phenyl­but-3-en-2-one 
In the title compound, C17H14N2O6, the conformation about the C=C double bond [1.345 (2) Å] is E, with the ketone moiety almost coplanar [C—C—C—C torsion angle = 9.5 (2)°] along with the phenyl ring [C—C—C—C = 5.9 (2)°]. The aromatic rings are almost perpendicular to each other [dihedral angle = 86.66 (7)°]. The 4-nitro moiety is approximately coplanar with the benzene ring to which it is attached [O—N—C—C = 4.2 (2)°], whereas the one in the ortho position is twisted [O—N—C—C = 138.28 (13)°]. The mol­ecules associate via C—H⋯O inter­actions, involving both O atoms from the 2-nitro group, to form a helical supra­molecular chain along [010]. Nitro–nitro N⋯O inter­actions [2.8461 (19) Å] connect the chains into layers that stack along [001].
doi:10.1107/S1600536814018819
PMCID: PMC4186202  PMID: 25309220
crystal structure; hydrogen bonding; N⋯O inter­actions
3.  3,3-Bis[(4-meth­oxy­phen­yl)sulfan­yl]-1-methyl­piperidin-2-one 
The piperidone ring in the title compound, C20H23NO3S2, has a distorted half-chair conformation with the central methyl­ene atom of the propyl fragment lying 0.696 (1) Å out of the plane defined by the other five atoms (r.m.s. deviation = 0.071 Å). One of the S-bound phenyl rings is almost perpendicular to the mean plane through the piperidone ring, whereas the other is splayed [dihedral angles = 71.95 (6) and 38.42 (6)°]. In the crystal, C—H⋯O and C—H⋯π inter­actions lead to the formation of supra­molecular layers in the ab plane.
doi:10.1107/S1600536812025202
PMCID: PMC3393893  PMID: 22798758
4.  1-Methyl-3,3-bis­(phenyl­sulfan­yl)piperidin-2-one 
The piperidone ring in the title compound, C18H19NOS2, is in a distorted half-chair conformation, distorted towards a twisted boat, with the central methyl­ene C atom of the propyl backbone lying 0.606 (2) Å out of the plane defined by the other five atoms (r.m.s. deviation = 0.1197 Å). One of the S-bound phenyl rings is almost perpendicular to the least-squares plane through the piperidone ring, whereas the other is splayed [dihedral angles = 75.97 (6) and 44.21 (7)°, respectively]. The most prominent feature of the crystal packing is the formation of helical supra­molecular chains along the b axis sustained by C—H⋯O inter­actions. The chains are consolidated into a three-dimensional architecture via C—H⋯π inter­actions whereby one S-bound phenyl ring accepts two C—H⋯π contacts.
doi:10.1107/S1600536812021277
PMCID: PMC3379371  PMID: 22719569
5.  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.
doi:10.1107/S1600536812012512
PMCID: PMC3344158  PMID: 22606161
6.  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].
doi:10.1107/S1600536812007490
PMCID: PMC3297909  PMID: 22412712
7.  (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.
doi:10.1107/S1600536811048008
PMCID: PMC3238985  PMID: 22199834
8.  (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.
doi:10.1107/S160053681104517X
PMCID: PMC3238859  PMID: 22199712
9.  (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.
doi:10.1107/S1600536811044540
PMCID: PMC3247520  PMID: 22220138
10.  (R)-2-Phen­oxy-1-(4-phenyl-2-sulfan­ylidene-1,3-oxazolidin-3-yl)ethanone 
The central 1,3-oxazolidine-2-thione ring in the title compound, C17H15NO3S, is approximately planar with maximum deviations of 0.036 (4) and −0.041 (5) Å for the O and methyl­ene-C atoms, respectively. The dihedral angles formed between this plane and the two benzene rings, which lie to the same side of the central plane, are 86.5 (2) [ring-bound benzene] and 50.6 (3)°. The ethan-1-one residue is also twisted out of the central plane, forming a O—C—N—C torsion angle of 151.5 (5)°. The dihedral angle formed by the benzene rings is 62.8 (2)° so that overall, the mol­ecule has a twisted U-shape. In the crystal, mol­ecules are linked into supra­molecular arrays two mol­ecules thick in the bc plane through C—H⋯O, C—H⋯S and C—H⋯π inter­actions.
doi:10.1107/S160053681103858X
PMCID: PMC3201535  PMID: 22065310
11.  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.
doi:10.1107/S1600536811023142
PMCID: PMC3151772  PMID: 21837135
12.  (5R)-3-(2-Chloro­acet­yl)-4-methyl-5-phenyl-1,3,4-oxadiazinan-2-one 
The 1,3,4-oxadiazinan-2-one ring in the title compound, C12H13ClN2O3, is in a distorted half-chair conformation. The phenyl and chloro­acetyl groups occupy axial and equatorial positions, respectively, and lie to the opposite side of the mol­ecule to the N-bound methyl substituent. Mol­ecules are consolidated in the crystal structure by C—H⋯O inter­actions.
doi:10.1107/S1600536811020356
PMCID: PMC3152093  PMID: 21836983
13.  1-Benzyl-2,5-dioxopyrrolidine-3,4-diyl diacetate 
The pyrrolidine-2,5-dione ring in the title compound, C15H15NO6, is in a twisted conformation with the acetyl C atoms projecting to opposite sides of the ring. The acetyl groups lie to opposite sides of the five-membered ring. The benzene ring is roughly perpendicular to the heterocyclic ring, forming a dihedral angle of 76.57 (14)° with it. In the crystal, mol­ecules are connected through a network of C—H⋯O and C—H⋯π inter­actions.
doi:10.1107/S1600536810043187
PMCID: PMC3011662  PMID: 21589357
14.  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.
doi:10.1107/S1600536810012018
PMCID: PMC2979021  PMID: 21579096
15.  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.
doi:10.1107/S1600536810006264
PMCID: PMC2983524  PMID: 21580428
16.  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.
doi:10.1107/S1600536810001583
PMCID: PMC2979917  PMID: 21579817
17.  (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.
doi:10.1107/S1600536809052386
PMCID: PMC2980268  PMID: 21580028
18.  2,2,6-Trimethyl-5-[2-(4-methyl­phen­yl)ethyn­yl]-4H-1,3-dioxin-4-one 
The 1,3-dioxin-4-one ring in the title compound, C16H16O3, is in a half-boat conformation with the quaternary O—C(CH3)2—O atom lying 0.546 (1) Å out of the plane defined by the remaining five atoms. The crystal structure is consolidated by C—H⋯O contacts that lead to supra­molecular layers.
doi:10.1107/S1600536809041002
PMCID: PMC2971386  PMID: 21578331
19.  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.
doi:10.1107/S1600536809036356
PMCID: PMC2970446  PMID: 21577920
20.  Neoaustin: a meroterpene produced by Penicillium sp. 
The title meroterpene neoaustin {systematic name: (1′S,2′R,3S,7′R,9′S,11′S,12′R)-11′-hydr­oxy-2,2,2′,9′,12′-penta­methyl-6′,15′-dimethyl­ene-2,6-dihydro-13′-oxaspiro­[pyran-3,5′-tetra­cyclo­[7.5.1.01,11.02,7]penta­deca­ne]-6,10′,14′-trione}, C25H30O6, comprises five rings, three six-membered and two five-membered. The absolute configuration was established based on [αD] = +166.91° (c 1.21, CH2Cl2). In the crystal, the mol­ecules are connected into a supra­molecular helical chain via O—H⋯O hydrogen bonds reinforced by C—H⋯O contacts.
doi:10.1107/S1600536809006618
PMCID: PMC2968484  PMID: 21582264
21.  Preaustinoid A: a meroterpene produced by Penicillium sp. 
The title meroterpene preaustinoid A (systematic name: methyl 15-hydr­oxy-2,6,6,10,13,15-hexa­methyl-17-methyl­ene-7,14,16-trioxotetra­cyclo­[11.3.1.02,11.05,10]hepta­decane-1-car­box­yl­ate), C26H36O6, features a fused four-ring arrangement. Three rings are in different distorted chair conformations and the other is in a distorted boat conformation. The absolute configuration was established based on [αD] = −4.97° (c = 1.10 g l−1, CH2Cl2). In the crystal, the mol­ecules are connected into supra­molecular chains via O—H⋯O hydrogen bonds.
doi:10.1107/S1600536808043481
PMCID: PMC2968271  PMID: 21581839

Results 1-21 (21)