Crystal Structures of 6-methyl-3-phenylsulfonylchroman-4-one andtrans-6-methyl-3-phenylsulfonylchroman-4-ol
01 Oct 1997-Journal of Chemical Crystallography (Kluwer Academic Publishers-Plenum Publishers)-Vol. 27, Iss: 10, pp 599-602
TL;DR: The crystal structures of CH3(C9H6O2)SO2C6H5 and CH3C8H8O2 )SO2−C6h5 have been determined by X-ray diffraction as discussed by the authors.
Abstract: The crystal structures of (i) CH3(C9H6O2)SO2C6H5 and (ii) CH3(C8H8O2)SO2−C6H5 have been determined by X-ray diffraction. (i) crystallizes in the monoclinic space groupP21/c with unit cell parametersa=8.814(1)A,b=10.310(1)A,c=15.841(4)A, β=98.17(1)o, andZ=4, and (ii) crystallizes in the orthorhombic space groupP212121 with unit cell parametersa=6.206(1)A,b=11.752(5)A,c=19.865(3)A, andZ=4. The pyran ring in both of them is in the distorted half-chair conformation with differeing degrees of distortion from the ideal.
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TL;DR: Although the experimental analysis entailed substantial problems with absorption and extinction corrections, the static deformation density from the experiment agrees very well with that from a polarized split-valence molecular orbital wavefunction for an isolated molecule with the crystallographic molecular geometry.
Abstract: X-ray diffraction data for H3PO4 crystals have been measured to dmin = 0.46 A resolution, and used to model the electron-density distribution with the hydrogen structure of the crystals adopted from an earlier neutron diffraction analysis. The molecule is asymmetric in the crystal with site symmetry 1 (C1), but the local symmetries of the pseudoatomic densities are, within experimental error, equivalent as they would be under idealized 3m (C3v) molecular symmetry. Although the experimental analysis entailed substantial problems with absorption and extinction corrections, the static deformation density from the experiment agrees very well with that from a polarized split-valence molecular orbital wavefunction for an isolated molecule with the crystallographic molecular geometry. Hydrogen bonding in the crystal polarizes the molecule's P==O acceptor group towards P(+)--O-, and appears to relocalize the lone-pair density of the P--OH donor groups. Crystal data: anhydrous orthophosphoric acid, H3PO4, M(r) = 98.00, room temperature, P2(1)/c, a = 5.7572 (13), b = 4.8310 (17), c = 11.5743 (21) A, beta = 95.274 (12) degrees, V = 320.55 (25) A3, Z = 4, dx = 2.030 mg mm-3, mu = 0.660 mm-1 for lambda(Mo K alpha) = 0.7107 A, F(000) = 200 e-, R(parallel F) = 0.026 for 3512 unique reflections.
35 citations
TL;DR: The conformational analysis showed that the phenyl ring is trans with respect to the double bond linking it with the chroman group as mentioned in this paper, and the pyran ring is in the prevalent half-chair conformation.
Abstract: 1-(7-Hydroxy-2,2-dimethylchroman-6-yl)-3-phenyl-2-propen-1-one, C 20 H 20 O 3 , M r =308.38, P2 1 /a, a=12.002 (2), b=11.013 (2), c=12.652 (3) A, β=106.24 (3) o , V=1605.6 A 3 , Z=4, D m =1.26 (2), D x =1.275 Mg m -3 , λ(Mo Kα)=0.71069 A, μ=0.079 mm -1 , F(000)=656, T=293 K, R=0.037, wR=0.034 for 892 reflections with I>3σ(I). There is an internal hydrogen bond O-H...O between the carbonyl O atom in the cinnamoyl group and the hydroxy group of the chroman moiety. The conformational analysis shows that the phenyl ring is trans with respect to the double bond linking it with the chroman group. The pyran ring is in the prevalent half-chair conformation
10 citations
TL;DR: In this article, the pyran ring adopts a sofa conformation and the bond angles around the two planar C atoms in the ring deviate from their ideal values.
Abstract: In the title compound, C 18 H 16 O 4 S, the pyran ring adopts a sofa conformation. The bond angles around the two planar C atoms in the ring deviate from their ideal values.
2 citations
TL;DR: The crystal structure of bis(tert-butylsulfonyl) disulfide, C 8 H 18 O 4 S 4, is described and compared with oxides of other polysulfanes.
Abstract: The crystal structure of bis(tert-butylsulfonyl) disulfide, C 8 H 18 O 4 S 4 , is described and compared with oxides of other polysulfanes. The SO 2 −S bond distance is longer than that of S−S and there is considerable double-bond character along the S−O bonds
2 citations
TL;DR: The title compound belongs to a group of inclusion compounds containing N,N'-ditosyl-p-phenylenediamine [IUPAC name] as the host molecule.
Abstract: The title compound belongs to a group of inclusion compounds containing N,N'-ditosyl-p-phenylenediamine [IUPAC name: N,N'-p-phenylenebis(4-methylbenzenesulfonamide)] as the host molecule. Two dimethyl sulfoxide molecules are connected to one N,N'-ditosyl-p-phenylenediamine molecule through S=O...H-N hydrogen bonds. The solvent molecules are embedded in channels running along the a axis of the triclinic crystals.
2 citations