ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
01 Oct 1997-Journal of Applied Crystallography (International Union of Crystallography)-Vol. 30, Iss: 5, pp 565-565
TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
Abstract: Computer Program Abstracts The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. CrysL (1985). 18, 189190] and on the World Wide Web at http://www.iucr. ac. uk/journals/jac/software/. Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known. J. App/. CrysL (1997). 30, 565 ORTEP-3 for Windows a version of ORTEP-III with a Graphical User Interface (GUI)
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TL;DR: In this article, a 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine (C15H14O2NCl) has been synthesized and characterized by elemental analysis, X-ray analysis, IR, 1H-NMR, and UV-Visible spectroscopy.
79 citations
TL;DR: In this article, the steric bulk of the ligand controlled the stoichiometry of the resulting neodymium(III) complexes, and three new complexes bearing one or two ancillary ligands were prepared and characterized using various spectroscopic techniques and by single-crystal X-ray diffraction.
79 citations
TL;DR: All vanadium(V) complexes were tested as thioanisole sulfoxidation catalysts, revealing very high selectivity when H(2)O(2), however, no enantioselectivity was observed even when enantiopure 3 was used as the catalyst precursor.
Abstract: Vanadium diaminebis(phenolate) complexes of the general formulas [LVCl(THF)] (L = Me2NCH2CH(R)N(CH2-2-O-3,5-C6H2tBu2)2, where R = H, Me) and [LV(O)X] [X = Cl; R = H (2), Me (3), OiPr (4), (μ-O)V(O)L (5)] are described. All compounds display octahedral geometry and trans-OPh coordination. For compounds 2, 3, and 5, only one isomer, presenting the V═O ligand trans to the tripodal nitrogen, was formed, while for 4, two isomers were observed by NMR in solution. The UV−vis and circular dichroism spectra of 2 and 3 display very intense charge-transfer transition bands from the phenolate donors to the vanadium, which are in agreement with the 51V low-field shifts observed. All vanadium(V) complexes were tested as thioanisole sulfoxidation catalysts, revealing very high selectivity when H2O2 was used as the oxidant. However, no enantioselectivity was observed even when enantiopure 3 was used as the catalyst precursor. 1H and 51V NMR studies were conducted for the reactions of 2 with aqueous solutions of H2O2 in m...
79 citations
TL;DR: In this article, X-ray structure analyses of the precatalysts 1a, c, 1i, and 2b were investigated, and the metal-ligand binding in 1a and 1b was shown to be nearly the same, which leads to similar catalytic activities.
79 citations
TL;DR: In the monoclinic delta polymorph of D-mannitol, C(6)H(14)O(6), both the molecule and the packing have approximate twofold rotational symmetry.
Abstract: In the monoclinic delta polymorph of D-mannitol, C(6)H(14)O(6), both the molecule and the packing have approximate twofold rotational symmetry. The P2(1) structure thus approximates space group C222(1), and the alpha' polymorph, previously reported in that space group, is almost certainly identical to the delta polymorph. However, torsion angles along the main backbone of the molecule deviate from twofold symmetry by as much as 7.4 (3) degrees and the hydrogen-bonding pattern does not conform to the higher symmetry. The alpha polymorph reported here is identical to the previously reported kappa polymorph, and the low-temperature structure of the beta polymorph agrees well with previously reported room-temperature determinations. The range of C-O bond lengths over the three polymorphs is 1.428 (2)-1.437 (4) A, and the range of C-C distances is 1.515 (4)-1.5406 (19) A. The delta polymorph has the highest density of the three, both at room temperature and at 100 K.
79 citations