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1.  1,4,6,9-Tetra-tert-butyl-2,7-dioxa­tricyclo­[6.3.0.03,6]deca-3,8-diene 
The title compound, C24H40O2, lies on an inversion center with a half-mol­ecule in the asymmetric unit. The central dioxane ring adopts a chair conformation. The four-membered ring is slightly puckered with a butterfly angle of 13.50 (14)°.
doi:10.1107/S1600536813000147
PMCID: PMC3569264  PMID: 23424487
2.  3,5-Dibromo-2,2,6,6,7,7-hexa­methyl­octane-4-one 
In the title mol­ecule, C14H26Br2O, the central carbonyl group (C3O) is essentially planar (r.m.s. deviation = 0.0021 Å). The Br atoms lie on the same side of the mol­ecule and are approximately syn, with a Br—C⋯C—Br torsion angle of −43.52 (13)°. The crystal structure is devoid of any specific inter­molecular inter­actions.
doi:10.1107/S160053681204603X
PMCID: PMC3588963  PMID: 23476199
3.  2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo­[4,3-c][1,2]benzothia­zin-2-yl)-N-(3-meth­oxy­benz­yl)acetamide 
The asymmetric unit of the title compound, C21H22N4O4S, contains two mol­ecules (A and B), in which the thia­zine rings adopt an S-envelope conformation with the S atoms displaced by 0.621 (2) and 0.697 (2) Å from the mean planes formed by the remaining ring atoms. The dihedral angles between the N-methyl­acetamide groups and the meth­oxy­benzene rings are 8.67 (10) and 54.49 (6)° in the two mol­ecules and the equivalent torsion angles in the N-methyl­acetamide chains connecting the ring systems also differ. In the crystal, N—H⋯O hydrogen bonds connect the components into C(4) [100] chains of alternating A and B mol­ecules. The packing is consolidated by weak C—H⋯O inter­actions, which generate a three-dimensional network.
doi:10.1107/S1600536812040226
PMCID: PMC3515172  PMID: 23284399
4.  Ethyl 2-(3,4-dimethyl-5,5-dioxo-1H,4H-benzo[e]pyrazolo­[4,3-c][1,2]thia­zin-1-yl)acetate 
In the title mol­ecule, C15H17N3O4S, the heterocyclic thia­zine ring adopts a twist-boat conformation, which differs from that in related compounds, with adjacent S and C atoms displaced by 0.981 (4) and 0.413 (5) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean plane of the benzene ring makes a dihedral angle of 23.43 (14)° with the mean plane of the pyrazole ring. In the crystal, mol­ecules are connected by weak C—H⋯O hydrogen bonds to form a three-dimensional network. The H atoms of the methyl group attached to the pyrazole ring were refined over six sites with equal occupancies.
doi:10.1107/S1600536812039797
PMCID: PMC3470368  PMID: 23125781
5.  2-[2-(2-Chloro­phen­yl)-2-oxoeth­yl]-2,3-dihydro-1λ6,2-benzothia­zole-1,1,3-trione 
The asymmetric unit of the title compound, C15H10ClNO4S, contains two independent conformers wherein the 2-chloro­phenyl group in one is rotated by approximately 180° compared to the other mol­ecule. This affects the S—N—C—C(=O) and N—C—C(=O)—C torsion angles giving vlaues of −87.0 (2) and 158.7 (2)° in one mol­ecule and −104.3 (2) and −173.4 (2)° in the other. The benzisothia­zole ring systems in the two mol­ecules are essentially planar (r.m.s. deviations = 0.017 and 0.010 Å) and form dihedral angles of 73.53 (7) and 73.26 (6)° with the benzene rings. In the crystal, there are weak π–π inter­actions between the benzene rings of the benzisothia­zole groups and symmetry-related chloro­benzene rings with centroid–centroid distances of 3.6178 (13) and 3.6267 (15) Å. In addition, pairs of weak inter­molecular C—H⋯O hydrogen bonds form inversion dimers which are connected by further C—H⋯O hydrogen bonds into a three-dimensional network.
doi:10.1107/S1600536812036653
PMCID: PMC3435829  PMID: 22969675
6.  Propan-2-yl 2-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothia­zol-2-yl)acetate 
In the title mol­ecule, C12H13NO5S, the benzisothia­zole ring system is essentially planar (r.m.s. deviation = 0.0169 Å) as is the –C—C(=O)—O—C– sequence of atoms in the vicinity of the acetate group (r.m.s. deviation = 0.0044 Å). The mean plane of these atoms forms a dihedral angle of 88.41 (7)° with the benzisothia­zole ring system. In the crystal, weak C—H⋯O hydrogen bonds involving methyl­ene and methyne H atoms form R 4 3(20) graph-set motifs.
doi:10.1107/S1600536812036148
PMCID: PMC3435796  PMID: 22969642
7.  4-Methyl-3-phenyl-2,4-dihydro­pyrazolo­[4,3-c][1,2]benzothia­zine 5,5-dioxide1  
In the title mol­ecule, C16H13N3O2S, the heterocyclic thia­zine ring adopts a twist chair conformation with the S atom and an adjacent C atom displaced by 0.946 (5) and 0.405 (6) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene rings make dihedral angles of 16.61 (10) and 15.32 (10)° with the mean plane of the pyrazole ring. The mol­ecular structure is consolidated by intra­molecular C—H⋯N inter­actions and the crystal packing is stabilized by N—H⋯O and C—H⋯N hydrogen bonds. The crystal studied was an inversion twin with the refined ratio of the twin components being 0.53 (11):0.47 (11).
doi:10.1107/S1600536812033284
PMCID: PMC3435645  PMID: 22969518
8.  2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo­[4,3-c][1,2]benzothia­zin-2-yl)-N-(2-fluoro­benz­yl)acetamide 
In the title mol­ecule, C20H19FN4O3S, the heterocyclic thia­zine ring adopts a half-chair conformation with the S atom displaced by 0.668 (4) Å from the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined with respect to each other at a dihedral angle of 17.4 (3)°. The acetamide chain (O/N/C/C/C) linking the pyrazole and 2-fluoro­benzyl rings is essentially planar (r.m.s. deviation = 0.030 Å) and forms dihedral angles with the mean planes of these rings of 78.8 (2) and 78.89 (14)°, respectively. The crystal structure is stabilized by N—H⋯O and C—H⋯O hydrogen-bonding inter­actions, resulting in a six-membered ring with an R 2 1(6) motif, while C—H⋯O and C—H⋯F hydrogen-bonding inter­actions result in chains of mol­ecules lying along the c axis in a zigzag fashion.
doi:10.1107/S160053681203187X
PMCID: PMC3414926  PMID: 22904913
9.  Tetra­aqua­bis­(thio­urea-κS)cadmium(II) triaqua­tris(thio­urea-κS)cadmium(II) disulfate 
The title compound, [Cd(CH4N2S)2(H2O)4][Cd(CH4N2S)3(H2O)3](SO4)2, contains two mol­ecules of each of the Cd complexes and four sulfate ions in the asymmetric unit: all the Cd atoms exhibit distorted octa­hedral geometries. The Cd—S and Cd—O bond lengths around the Cd atoms in the bis­(thio­urea) cations are in the ranges 2.580 (4)–2.599 (4) and 2.323 (8)–2.421 (9) Å, respectively, and the S atoms are in a cis orientation. In the tris­(thio­urea) cations, the corresponding bond lengths around the Cd atoms are slightly longer and are in the ranges 2.559 (4)–2.706 (3) and 2.303 (7)–2.480 (10) Å, respectively, and the S atoms are in a fac disposition. The crystal structure features numerous N—H⋯O, N—H⋯N, O—H⋯O and O—H⋯N hydrogen bonds. Two O atoms of a sulfate anion were found to be disordered over two orientations in a 0.620 (9):0.380 (9) ratio. The crystal studied was a racemic twin with BASF = 0.17 (5)
doi:10.1107/S1600536812026682
PMCID: PMC3393206  PMID: 22807774
10.  N-Benzyl-4-hy­droxy-2-methyl-1,1-dioxo-2H-1λ6,2-benzothia­zine-3-carboxamide 
In the title mol­ecule, C17H16N2O4S, the heterocyclic thia­zine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.546 (4) and 0.281 (4) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The mol­ecular structure is stabilized by an intra­molecular O—H⋯O hydrogen bond. The two aromatic rings are inclined to one another by 42.32 (11)°. In the crystal, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers. The dimers are linked via a series of C—H⋯O inter­actions, leading to the formation of a three-dimensional network.
doi:10.1107/S1600536812022805
PMCID: PMC3379476  PMID: 22719674
11.  2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo­[4,3-c][1,2]benzothia­zin-2-yl)acetic acid 
In the title mol­ecule, C13H13N3O4S, the heterocyclic thia­zine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919 (3) and 0.300 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32 (12)° with respect to each other. The acetate group is oriented at 80.75 (8)° with respect to the pyrazole ring. The crystal structure is stabilized by O—H⋯N and C—H⋯O hydrogen bonds, resulting in fused eight- and seven-membered rings with R 2 2(8) and R 2 2(7) graph-set motifs, respectively.
doi:10.1107/S1600536812023677
PMCID: PMC3379518  PMID: 22719716
12.  2-[2-(2-Bromo­phen­yl)-2-oxoeth­yl]-1λ6,2-benzothia­zole-1,1,3-trione 
The asymmetric unit of the title compound, C15H10BrNO4S, contains two different conformers in which the benzisothia­zole rings are essentially planar, with r.m.s. deviations of 0.012 and 0.017 Å. The mean planes of the benzene rings form dihedral angles 70.49 (13) and 72.79 (11)° with the benzisothia­zole rings. The orientation of the Br atoms in the two conformers exhibit the most pronounced difference, with opposing orientations in the two mol­ecules. The crystal structure is stabilized by π–π inter­actions between the benzene rings of the benzisothia­zole moieties of one mol­ecule and bromo­benzene rings of the other mol­ecule, with distances between the ring centroids of 3.599 (3) and 3.620 (3) Å, respectively. The crystal packing is further consolidated by pairs of weak inter­molecular C—H⋯O hydrogen bonds, which form inversion dimers.
doi:10.1107/S1600536812022428
PMCID: PMC3379449  PMID: 22719647
13.  4-Hy­droxy-2-methyl-1,1-dioxo-N-phenyl-2H-1λ6,2-benzothia­zine-3-carboxamide 
In the title mol­ecule, C16H14N2O4S, the thia­zine ring adopts a twist chair conformation with the N and adjacent C atom displaced by 0.966 (3) and 0.386 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The dihedral angle between the mean planes of the benzene rings is 37.65 (10)°. The mol­ecular structure features an intra­molecular O—H⋯O hydrogen bond, which generates an S(6) ring. In the crystal, mol­ecules are linked by N—H⋯O and C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812021708
PMCID: PMC3379369  PMID: 22719567
14.  Dichlorido(5,10,15,20-tetra­phenyl­porphyrinato-κ4 N)anti­mony(V) hemi{di-μ-chlorido-bis­[trichloridoanti­monate(III)]} dichloro­methane monosolvate 
The asymmetric unit of the title complex, [Sb(C44H28N4)Cl2][Sb2Cl8]0.5·CH2Cl2, is composed of a SbV complex cation wherein the Sb atom is hexa­coordinated by four N atoms of the pyrrole rings of the tetra­phenyl­porphyrinate (TPP) ligands and two chloride ions, a half di-μ-chlorido-bis­[trichloridoanti­monate(III)] counter-anion and a dichloro­methane solvent mol­ecule. In the cation, the average Sb—N distance is 2.066 (2) Å, while the Sb—Cl distances are 2.3410 (11) and 2.3639 (12) Å. The central unit of the cation, SbN4C20, is far from being planar, with deviations of atoms from the least-squares plane ranging from −0.110 (4) to 0.124 (4) Å. The Sb—Cl distances in the anion, which is located about an inversion center, lie in the wide range 2.3715 (13)–2.7489 (13) Å, the longest distances being between the Sb and bridging Cl atoms. The crystal structure is stabilized by inter­molecular C—H⋯Cl inter­actions involving the cations, the anions and the solvent mol­ecules. The solvent mol­ecule is disordered over two orientations in a 0.901 (13):0.099 (13) ratio.
doi:10.1107/S1600536812018351
PMCID: PMC3379064  PMID: 22719285
15.  [2-(2,5-Dichloro­benz­yl)-4-hy­droxy-1,1-dioxo-2H-1,2-benzothia­zin-3-yl](phen­yl)methanone 
In the title mol­ecule, C22H15Cl2NO4S, the heterocyclic thia­zine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.343 (5) and 0.402 (5) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The mol­ecular structure is consolidated by an intra­molecular O—H⋯O hydrogen bond, which generates an S(?) ring. In the crystal, the molecules are linked by C—H⋯O interactions into [010] chains.
doi:10.1107/S160053681201481X
PMCID: PMC3344491  PMID: 22590253
16.  (2-Chloro­phen­yl)(4-hy­droxy-1,1-dioxo-2H-1,2-benzothia­zin-3-yl)methanone 
In the title mol­ecule, C15H10ClNO4S, the heterocyclic thia­zine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.527 (7) and 0.216 (7) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The mol­ecular structure is consolidated by an intra­molecular O—H⋯O inter­action and the crystal packing is stabilized by N—H⋯O and C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812014171
PMCID: PMC3344465  PMID: 22590227
17.  (2-Bromo­phen­yl)(4-hy­droxy-1,1-dioxo-2H-1,2-benzothia­zin-3-yl)methanone 
In the title mol­ecule, C15H10BrNO4S, the heterocyclic thia­zine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.554 (7) and 0.198 (8) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The mol­ecular structure is consolidated by intra­molecular O—H⋯O inter­actions and the crystal packing features N—H⋯O and C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812013281
PMCID: PMC3344176  PMID: 22606179
18.  Redetermination of (d-penicillaminato)lead(II) 
In the title coordination polymer, [Pb(C5H9NO2S)]n {systematic name: catena-poly[(μ-2-amino-3-methyl-3-sulfido­butano­ato)lead(II)]}, the d-penicillaminate ligand coordin­ates to the metal ion in an N,S,O-tridentate mode. The S atom acts as a bridge to two neighbouring PbII ions, thereby forming a double thiol­ate chain. Moreover, the coordinating carboxyl­ate O atom forms bridges to the PbII ions in the adjacent chain. The overall coordination sphere of the PbII ion can be described as a highly distorted penta­gonal bipyramid with a void in the equatorial plane between the long Pb—S bonds probably occupied by the stereochemically active inert electron pair. The amino H atoms form N—H⋯S and N—H⋯O hydrogen bonds, resulting in a cluster of four complex units, giving rise to an R 4 4(16) ring lying in the ab plane. The crystal structure of the title compound has been reported previously [Freeman et al. (1974 ▶). Chem. Soc. Chem. Commun. pp. 366–367] but the atomic coordinates have not been deposited in the Cambridge Structural Database (refcode DPENPB). Additional details of the hydrogen bonding are presented here.
doi:10.1107/S1600536812011877
PMCID: PMC3343873  PMID: 22589847
19.  1-(4-Chloro­phen­yl)-2-[4-hy­droxy-3-(3-meth­oxy­benzo­yl)-1,1-dioxo-2H-1λ6,2-benzothia­zin-2-yl]ethanone 
In the title mol­ecule, C24H18ClNO6S, the heterocyclic thia­zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.406 (5) and 0.444 (5) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The meth­oxy­benzoyl and the chloro­phenyl rings lie roughly parallel to each other, with a dihedral angle between the mean planes of these rings of 8.86 (10)°. The mol­ecular structure is consolidated by intra­molecular O—H⋯O and C—H⋯O inter­actions and the crystal packing is stabilized by inter­molecular O—H⋯O and C—H⋯Cl hydrogen bonds.
doi:10.1107/S160053681201029X
PMCID: PMC3344017  PMID: 22589926
20.  3-[Hy­droxy(3-meth­oxy­phen­yl)methyl­idene]-2-(2-oxo-2-phenyl­eth­yl)-3,4-dihydro-2H-1λ6,2-benzothia­zine-1,1,4-trione 
In the title mol­ecule, C24H19NO6S, the heterocyclic thia­zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.180 (5) and 0.497 (5) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The benzene rings of the benzothia­zine unit and the meth­oxy­phenyl group are almost coplanar, with the dihedral angle between the mean planes of these rings being 5.9 (2)°, while the benzene ring of the 2-oxo-2-phenyl­ethyl group is inclined at 79.68 (11) and 81.01 (10)°, respectively, to these rings. The mol­ecular structure is consolidated by intra­molecular O—H⋯O and C—H⋯N inter­actions, and the crystal packing is stabilized by weak C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812009002
PMCID: PMC3343951  PMID: 22590032
21.  2-[2-(3-Chloro­phen­yl)-2-oxoeth­yl]-4-hy­droxy-3-(3-meth­oxy­benzo­yl)-2H-1λ6,2-benzothia­zine-1,1-dione 
In the title mol­ecule, C24H18ClNO6S, the heterocyclic thia­zine ring adopts a half chair conformation with the S and N atoms displaced by 0.318 (3) and 0.387 (3) Å, respectively, on the opposite sides from the mean plane formed by the remaining ring atoms. The benzene rings of the benzothia­zin unit and meth­oxy­benzoyl group are more or less coplanar, the dihedral angle between the mean planes of these rings being 12.37 (10)° while the chloro­phenyl ring is inclined at 81.87 (4) and 73.30 (5)°, respectively, to these rings. The mol­ecular structure is consolidated by intra­molecular O—H⋯O and C—H⋯N inter­actions and the crystal packing is stabilized by weak inter­molecular C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812009014
PMCID: PMC3343952  PMID: 22590033
22.  3,4-Dimethyl-2-(2-oxo-2-phenyl­eth­yl)-2H,4H-pyrazolo­[4,3-c][1,2]benzothia­zine-5,5-dione 
In the title mol­ecule, C19H17N3O3S, the heterocyclic thia­zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.530 (5) and 0.229 (6) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The ethanone group lies at an angle of 3.8 (3)° with respect to the benzene ring, which lies almost perendicular to the pyrazole ring, with a dihedral between the two planes of 89.22 (11)°. Weak inter­molecular C—H⋯O hydrogen-bonding inter­actions are present.
doi:10.1107/S1600536812002188
PMCID: PMC3275247  PMID: 22347103
23.  2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo­[4,3-c][1,2]benzothia­zin-2-yl)-1-(4-meth­oxy­phen­yl)ethanone 
In the title mol­ecule, C20H19N3O4S, the heterocyclic thia­zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.492 (6) and 0.199 (6) Å, respectively, on opposite sides from the mean plane formed by the remaining ring atoms. The ethanone group lies at an angle of 9.4 (2)° with respect to the benzene ring, which lies almost perpendicular to the pyrazole ring, with a dihedral between the two planes of 78.07 (9)°. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812001286
PMCID: PMC3275213  PMID: 22347069
24.  3-[4-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo­[4,3-c][1,2]benzothia­zin-2-yl)phen­yl]-2-hy­droxy-1-mesitylprop-2-en-1-one hexane hemisolvate 
In the title compound, C29H27N3O4S·0.5C6H14, the heterocyclic thia­zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.500 (5) and 0.229 (5) Å, respectively, on opposite sides from the mean plane formed by the remaining ring atoms. The mean planes of the pyrazole ring and the benzene ring bonded to it form a dihedral angle of 35.76 (11)° and an intra­molecular O—H⋯O hydrogen bond ocurs. The crystal structure features O—H⋯O and C—H⋯O hydrogen bonds. There is a half-mol­ecule of hexane in the asymmetric unit lying about an inversion center. It is disordered over two sets of sites with occupancy factors 0.590 (9) and 0.410 (9).
doi:10.1107/S1600536812000712
PMCID: PMC3275214  PMID: 22347070
25.  2-(N-Cyclo­hexyl­carbamo­yl)benzene­sulfonamide 
The asymmetric unit of the title compound, C13H18N2O3S, contains two mol­ecules with similar conformations. In both mol­ecules, the cyclo­hexyl rings adopt chair conformations, with the attached N atom in an equatorial orientation and an intra­molecular N—H⋯O hydrogen bond generates an S(7) ring. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules and a C—H⋯O hydrogen bond is also observed. The crystal studied was a racemic twin.
doi:10.1107/S1600536812000633
PMCID: PMC3275049  PMID: 22346994

Results 1-25 (85)