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  • 1
    Electronic Resource
    Electronic Resource
    Intramolecular-catalyzed sulfonamide hydrolysis. VII. The Thorpe-Ingold effect in the intramolecular carboxyl-catalyzed hydrolysis of sulfonamides (1984)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 106 (1984), S. 139-143 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00313a029
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  • 2
    Electronic Resource
    Electronic Resource
    Structure of CnCn+2Cn-type (n = even) β′-triacylglycerols (2000)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 1103-1111 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structures of the β′ phase of CLC (1,3-didecanoyl-2-dodecanoylglycerol) and MPM (1,3-ditetradecanoyl-2-hexadecanoylglycerol) have been determined from single-crystal X-ray diffraction and high-resolution X-ray powder diffraction data, respectively. Both these crystals are orthorhombic with space group Iba2 and Z = 8. The unit-cell parameters of β′-CLC are a = 57.368 (6), b = 22.783 (2) and c = 5.6945 (6) Å and the final R value is 0.175. The unit-cell parameters of β′-MPM are a = 76.21 (4), b = 22.63 (1) and c = 5.673 (2) Å and the final Rp value is 0.057. Both the β′-CLC and β′-MPM molecules are crystallized in a chair conformation, having a bend at the glycerol moiety. The zigzag planes of the acyl chains are orthogonally packed, as is typical for a β′ phase. Furthermore, unit-cell parameters of some other members of the CnCn+2Cn-type triacylglycerol series have been refined on their high-resolution X-ray powder diffraction pattern. Finally, the crystal structures are compared with the currently known structures and models of triacylglycerols.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768100009927
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  • 3
    Electronic Resource
    Electronic Resource
    Structure of β-trimyristin and β-tristearin from high-resolution X-ray powder diffraction data (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. 372-377 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structures of β-1,2,3-tritetradecanoylglycerol (β-trimyristin or β-MMM) and β-1,2,3-trioctadecanoylglycerol (β-tristearin or β-SSS) have been determined from high-resolution synchrotron X-ray powder diffraction data. Grid search and Rietveld refinement have been used to determine and refine the structure, respectively. Both substances crystallize in space group P\bar 1 with Z = 2. The unit-cell parameters for β-MMM are a = 12.0626 (6), b = 41.714 (1), c = 5.4588 (3) Å, α = 73.388 (4), β = 100.408 (5) and γ = 118.274 (4)°. For β-SSS the unit-cell parameters are a = 12.0053 (7), b = 51.902 (2), c = 5.4450 (3) Å, α = 73.752 (5), β = 100.256 (6) and γ = 117.691 (5)°. Soft-distance restraints have been applied to the molecules during refinement. For β-MMM the final Rp value obtained is 0.053 and for β-SSS the final Rp value is 0.041.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768100019121
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  • 4
    Electronic Resource
    Electronic Resource
    Structure determination of the [Fe(teec)6](BF4)2 metal complex from laboratory and synchrotron X-ray powder diffraction data with grid-search techniques (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. 531-538 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The structure of the coordination compound [Fe(teec)6](BF4)2, hexa[1-(2-chloroethyl)tetrazole]iron(II) di(borotetrafluoride), has been determined using the grid-search techniques of the program suite MRIA. A Guinier-camera data set was used to determine the unit cell, the space group and to position the initial model. A high-resolution synchrotron powder data set was used to position a more detailed model using torsion-angle variation and to refine the structure leading to Rp = 0.0689, Rw = 0.0805 and GoF = 1.38. The crystal structure at room temperature shows the existence of two symmetry-equivalent iron(II) ions in the high-spin state.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S010876810100828X
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  • 5
    Electronic Resource
    Electronic Resource
    Structure Analysis of Intercalated Zirconium Phosphate Using Molecular Simulation (1998)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 31 (1998), S. 845-850 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Molecular simulation supported by X-ray diffraction and IR spectroscopy has been used to analyse the structure of α-zirconium phosphate intercalated by ethanol, Zr(HPO4)2.2C2H5OH. Molecular-mechanics simulations using the Crystal Packer module in the Cerius2 modelling environment revealed the crystal packing in the interlayer, i.e. the positions of ethanol with respect to the Zr(HPO4)2 layers and the layer stacking in the intercalated structure. The average interlayer distance d\,=\,14.03 (13) Å obtained by modelling is in agreement with the experimental d value of 14.05 (4) Å obtained from the X-ray diffraction analysis. The disorder in the Zr(HPO4)2.2C2H5OH structure found by molecular simulation has been confirmed by the character of the X-ray diffraction pattern.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889898006773
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  • 6
    Electronic Resource
    Electronic Resource
    Crystal structure analysis of two crystalline bis(ω-hydroxyalkoxy)biphenyls using a combination of powder diffraction, IR spectroscopy and molecular simulation (1999)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 6 (1999), S. 1035-1043 
    Details
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Synchrotron and standard X-ray powder diffraction (XRD) combined with IR spectroscopy and molecular simulations have been used to investigate the crystal structure of two crystalline mesogenic diols: 4,4′-bis(6-hydroxy-1-hexyloxy)biphenyl (D-I) and 4,4′-bis(11-hydroxy-1-undecyloxy)biphenyl (D-II). The crystal structure of D-I has been determined from high-resolution synchrotron powder-diffraction data collected at BM16 of the ESRF. The methods of grid search and Rietveld refinement have been used to determine this structure. The space group is Cc, with unit-cell parameters a = 44.392 (3), b = 7.221 (1), c = 6.631 (1) Å and β = 91.09 (1)°. The structure of D-II has a small degree of disorder. This structure was analyzed with a combination of experimental methods, conventional XRD, IR spectroscopy and molecular mechanics simulations, revealing the character of the structural disorder. Both the structures of D-I and D-II are lamellar-packed and layered. The hydrogen-bonding system between two adjacent layers in the structure of D-II is distorted.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0909049599007840
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  • 7
    Electronic Resource
    Electronic Resource
    Structure determination of two metal-organic complexes from high-resolution synchrotron powder diffraction data (2001)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 8 (2001), S. 1186-1190 
    Details
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The crystal structures of [1,2-bis(2,6-diisopropylphenylimino)acenaphthene-N,N′]carbonylchlororhodium(I) (1) and [N,N′-ethylene-bis(3-methylsalicylideneiminato)-O,N,N′,O′](tetrahydrofurfuryl)-cobalt(II) (2) have been determined from high-resolution synchrotron X-ray powder diffraction data. Compound 1 is the first neutral Rh complex, in contrast with findings in the literature, containing a bidentate nitrogen ligand, and compound 2 is the first three-dimensional structure of a (five-coordinated) tetrahydrofurfurylcobalt(III) complex. Grid-search and Rietveld refinement have been used to determine and refine the structures, respectively. Crystals of 1 are orthorhombic, space group Pbca, Z = 8, with cell parameters a = 21.729 (2), b = 27.376 (3), c = 11.580 (1) Å. Crystals of 2 are monoclinic, space group P21/n, Z = 4, a = 16.6701 (6), b = 9.4170 (4), c = 13.7088 (7) Å and β = 96.520 (3)°. Chemical diagrams for the two compounds are given. Soft restraints were applied during Rietveld refinement; for 1 converging to Rp = 8.4%, Rw = 11.0%, GoF = 2.3, and for 2 converging to Rp = 8.5%, Rw = 11.4%, GoF = 7.6.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0909049501013784
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  • 8
    Electronic Resource
    Electronic Resource
    1-[(2-Nitrophenyl)hydrazono]-1H-naphthalen-2-one (Pigment Orange 2) from powder data (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. o1152-o1153 
    Details
    ISSN: 1600-5368
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structure of the title compound, C16H11N3O3, has been determined from X-ray powder data. The molecule is slightly non-planar. The structure adopts a stacking arrangement, with the stacks extended along [001]. The AM1 calculations of the crystal electrostatic potential show that the crystal environment causes only a moderate (23%) increase in the molecular dipole moment of the title compound.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S1600536801018268
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  • 9
    Electronic Resource
    Electronic Resource
    Structure of mono-acid even-numbered β-triacylglycerols (1999)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 55 (1999), S. 114-122 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structure of the β polymorph of tripalmitin (1,2,3-trihexadecanoylglycerol, β-PPP) has been determined by single-crystal X-ray diffraction. The molecules crystallize in space group P1¯ in an asymmetric tuning-fork conformation. This structure and the already-known crystal structures of β-tricaprin (β-CCC) and β-trilaurin (β-LLL) could be matched in an overlap model. Apart from a difference in chain length, the three structures are almost identical. The overlap model can be used to predict the crystal structure of the other members of the CnCnCn-type (n = even) TAG series reasonably accurately. This is demonstrated by predicting the crystal structure for β-trimyristin (β-MMM) and successively comparing the experimental and calculated X-ray powder diagrams.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768198009392
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  • 10
    Electronic Resource
    Electronic Resource
    Structure determination of two intercalated compounds VOPO4·(CH2)4O and VOPO4·OH—(CH2)2—O—(CH2)2—OH; synchrotron powder diffraction and molecular modelling (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. 178-183 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structures of two intercalated compounds have been determined using a combination of synchrotron powder diffraction and molecular mechanics simulations: (1) vanadyl phosphate intercalated with tetrahydrofuran, VOPO4·(CH2)4O, and (2) vanadyl phosphate intercalated with diethylene glycol, VOPO4·HO(CH2)2O(CH2)2OH. Both intercalates preserve the tetragonal space group P4/n, as found in the host structure VOPO4·2H2O. (1): a = 6.208, c = 8.930 Å, Z = 2, Dx = 2.51 g cm−3; (2): a = 6.223, c = 11.417 Å, Z = 2, Dx = 2.66 g cm−3. Both intercalates exhibit the same type of orientational disorder in the arrangement of guest molecules, as observed in the same host compound intercalated with water. These two intercalates also exhibit, rather surprisingly, perfect ordering in layer stacking without the displacement disorder, characteristic of many intercalated layered structures. Thanks to this regularity in the arrangement of guests and layers, synchrotron powder diffraction could be used in the present structure determination. The present results also enabled the analysis of the effect of geometrical parameters characterizing the mutual host–guest complementarity and the effect of host–guest and guest–guest interaction on the crystal packing of intercalates.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768100015603
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