Papers by mercedes camalli
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Acta Crystallographica Section A Foundations of Crystallography, 1981
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Acta Crystallographica Section A Foundations of Crystallography, 1996
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Journal of the Chemical Society, Perkin Transactions 2, 1980
The 1,4-dimethyl-2,5-dibenzyl monocycle (2), the unsaturated tricycle (3), and the saturated tric... more The 1,4-dimethyl-2,5-dibenzyl monocycle (2), the unsaturated tricycle (3), and the saturated tricycle (4) exist in the crystal in the aeae, ae3, and e4 conformations, respectively. The conformation behaviour is compared with that in solution and the molecular dimensions with those of similar compounds. The conformations deduced by n.m.r. spectroscopy for solutions are generally those found for the crystals.
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Zeitschrift für Kristallographie, 2009
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Zeitschrift für Kristallographie, 2009
p-tert-Butyl-calix[8]arene crystallizes with six molecules of N-methyl-morpholine in a triclinic ... more p-tert-Butyl-calix[8]arene crystallizes with six molecules of N-methyl-morpholine in a triclinic lattice, space group P1 with a = 12.142(3) Å, b = 16.596(4) Å, c = 17.211(2) Å, α = 83.72(2)°, β = 80.66(2)°, γ = 69.55(2)°, Z = 1. The formation of hydrogen bonds with two molecules of N-methyl-morpholine, induces the calix[8]arene skeleton to adopt a chair-like conformation in which two 3/4-cone moieties are oriented above and below the mean molecular plane, respectively. The other four solvent molecules per unit cell simply fill the interstitial voids in a “like-tubular” solid state assembly built by p-tert-butylcalix[8]arene molecules piled along the a-axis direction.
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Journal of Molecular Structure, 1979
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Journal of Medicinal Chemistry, 2007
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Journal of Medicinal Chemistry, 2012
In this study the modulation of the pharmacological profile from agonist to antagonist was succes... more In this study the modulation of the pharmacological profile from agonist to antagonist was successfully obtained by replacing the methyl group in position 6 of the 1,4-dioxane scaffold of the potent M(2)/M(3) muscarinic agonist 1 with bulkier groups. In particular, the 6,6-diphenyl substitution provided the potent M(3) preferring antagonist (±)-17, which in in vivo study proved to be effective in reducing the volume-induced contractions of rat urinary bladder and was devoid of cardiovascular effects.
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Journal of Applied Crystallography, 2004
EXPO2004is the updated version of theEXPOprogram [Altomareet al.(1999).J. Appl. Cryst.32, 339–340... more EXPO2004is the updated version of theEXPOprogram [Altomareet al.(1999).J. Appl. Cryst.32, 339–340]. The traditional steps of theab initiopowder solution process are performed automatically: indexing, space-group determination, decomposition of the pattern for extracting the observed structure-factor moduli, structure solution by direct methods, model refinement by Rietveld technique. Special strategies may be applied to improve both the estimates of the extracted structure-factor moduli and the quality of the structure model. In addition, the use of special procedures exploiting available supplementary information on molecular geometry can be successfully adopted. The graphical interface has also been improved.
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Journal of Applied Crystallography, 2004
Experimental powder diffraction diagrams, once indexed and decomposed into single diffraction int... more Experimental powder diffraction diagrams, once indexed and decomposed into single diffraction intensities, can be submitted to statistical analysis for the determination of space-group symmetry. A new algorithm is illustrated, which is able to provide, on a quantitative basis, a probability value for each extinction symbol compatible with the previously established lattice symmetry. The algorithm has been implemented inEXPO2004[Altomare, Caliandro, Camalli, Cuocci, Giacovazzo, Moliterni & Rizzi (2004).J. Appl. Cryst.37, 1025–1028] and has been successfully tested using a large set of experimental data.
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Journal of Applied Crystallography, 1989
SIR88 is an integrated package of computer programs for the solution of crystal structures. The p... more SIR88 is an integrated package of computer programs for the solution of crystal structures. The package is based on the estimation of one- and two-phase structure seminvariants and three- and four-phase structure invariants according to the theory of representations [Giacovazzo (1977). Acta Cryst. A33, 933–944; (1980). Acta Cryst. A36, 362–372]. The program works in all the space groups and in most cases it is able to provide the correct solution without user intervention. Some prior information like the availability of a partial structure or of pseudotranslational symmetry is easily exploited to obtain the structure solution.
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Journal of Applied Crystallography, 2012
SIR2011, the successor ofSIR2004, is the latest program of theSIRsuite. It can solveab initiocrys... more SIR2011, the successor ofSIR2004, is the latest program of theSIRsuite. It can solveab initiocrystal structures of small- and medium-size molecules, as well as protein structures, using X-ray or electron diffraction data. With respect to the predecessor the program has several new abilities:e.g.a new phasing method (VLD) has been implemented, it is able to exploit prior knowledge of the molecular geometryviasimulated annealing techniques, it can use molecular replacement methods for solving proteins, it includes new tools like free lunch and new approaches for electron diffraction data, and it visualizes three-dimensional electron density maps. The graphical interface has been further improved and allows the straightforward use of the program even in difficult cases.
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Inorganica Chimica Acta, 1982
Single-crystal X-ray diffraction studies have been completed on the binuclear complex μ-fluorobis... more Single-crystal X-ray diffraction studies have been completed on the binuclear complex μ-fluorobis{2,-11-bis(diphenylphosphinomethyl)benzo[c] phenanthrene}disilver(I) tetrafluoroborate, [(1)Ag(μ 2 -F)Ag(1)] BF 4 . Crystal data are: A = 12.555(2),b = 13.322(2), ...
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Inorganic Chemistry, 2003
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CrystEngComm, 2011
ABSTRACT The solid-state assembly of two calixcyclitol derivatives bearing two or one rings (comp... more ABSTRACT The solid-state assembly of two calixcyclitol derivatives bearing two or one rings (compounds 1 or 2, respectively) oxyfunctionalized with oxetane and hydroxyl functional groups has been structurally studied by X-ray crystallography. Calixcyclitol1 can assemble to give a H-bonded layered (crystals 1A) or double-columnar (crystals 1B) structure with alternating polar and lipophilic zones. Calixcyclitol2 gives a double-helical arrangement through the intermediacy of H2O and MeOH molecules.
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Chirality, 2009
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Acta Crystallographica Section E Structure Reports Online, 2000
The crystal structure of the title compound, C20H14Cl3N3, a potent antifungal agent discovered re... more The crystal structure of the title compound, C20H14Cl3N3, a potent antifungal agent discovered recently, is here reported. The elucidation of the structure may be useful to provide a better understanding of the interaction of imidazole agents with P-450-dependent enzymes involved either in ergosterol biosynthesis (in fungi) or in hormones biosynthesis (in humans).
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Acta Crystallographica Section A Foundations of Crystallography, 2005
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Acta Crystallographica Section A Foundations of Crystallography, 2000
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Papers by mercedes camalli