Trifluoracetic Acid-Assisted Crystallization of Vitamin B12Results in Protonation of the Phosphate Group of the Nucleotide Loop: Insight into the Influence of Crystal Packing Forces on Vitamin B12Structures

2011 ◽  
Vol 50 (1) ◽  
pp. 220-230 ◽  
Author(s):  
Nadia Marino ◽  
Amy E. Rabideau ◽  
Robert P. Doyle
Keyword(s):  
Crystal Packing ◽  
Phosphate Group ◽  
Trifluoracetic Acid ◽  
Insight Into

Theory-Driven Insight into the Crystal Packing of Trialkylsilylethynyl Pentacenes

2016 ◽  
Vol 29 (6) ◽  
pp. 2502-2512 ◽  
Author(s):  
Karl J. Thorley ◽  
Tristan W. Finn ◽  
Karol Jarolimek ◽  
John E. Anthony ◽  
Chad Risko
Keyword(s):  
Crystal Packing ◽  
Insight Into

scholarly journals Study on the Reactivity of Amino Acid Chemosensor, NPFNP, with Ethanol: Structural Elucidation through Single Crystal XRD and DFT Calculations

2017 ◽  
Vol 22 (1) ◽  
pp. 16 ◽  
Author(s):  
Beena Varghese ◽  
Saleh N. Al-Busafi ◽  
Fakhr Eldin O. Suliman ◽  
Salma Al-Kindy
Keyword(s):  
Amino Acid ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Packing ◽  
Structural Parameters ◽  
Dft Method ◽  
Biologically Active ◽  
Central Ring ◽  
Geometrical Dimensions ◽  
Insight Into

A novel ethoxy derivative of an amino acid chemosensor, 3-naphthyl-1-phenyl-5-(2ʹ-fluoro-5ʹ-nitrophenyl)-2-pyrazoline (NPFNP), has been synthesized and characterized by different spectroscopic methods.  A single crystal of the ethoxy derivative, 3-naphthyl-1-phenyl-5-(2ʹ-ethoxy-5ʹ-nitrophenyl)-2-pyrazoline NPENP, has been obtained and characterized.  The structure holds interest as it carries biologically active pyrazoline as a central ring attaching to electron donating and withdrawing substituents. The major motivation for this work was to gain detailed insight into the structural parameters of this compound for investigating the influence of crystal packing and geometrical dimensions on optical properties. Time-dependent DFT calculations have been employed for comparing the XRD data with theoretical parameters. The results show that the DFT method at B3LYP/6-31G level can well reproduce the structure of the title compound.  

Crystal Packing in Di-(μ-OH)-ortho-palladated Complexes - A DFT Insight into the Molecular Structure and Solid-State Interactions

2008 ◽  
Vol 2008 (23) ◽  
pp. 3687-3697 ◽  
Author(s):  
Jose Pérez ◽  
Arturo Espinosa ◽  
Jose M. Galiana ◽  
Eduardo Pérez ◽  
Jose L. Serrano ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Solid State ◽  
Crystal Packing ◽  
Insight Into

A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(iii) complexes

CrystEngComm ◽  
2020 ◽  
Vol 22 (35) ◽  
pp. 5731-5742 ◽  
Author(s):  
Tanmoy Basak ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Crystal Packing ◽  
Supramolecular Interactions ◽  
Interaction Energies ◽  
Π Interactions ◽  
Solid State Structures ◽  
Theoretical Insight ◽  
Insight Into

The nature and characteristics of the C–H⋯π interactions that play an important role in crystal packing of two iron(iii) complexes have been discussed. The DFT calculations have been conducted to determine the interaction energies in these complexes.

scholarly journals Pasteur's tartaramide/malamide quasiracemates: new entries and departures from near inversion symmetry

CrystEngComm ◽  
2018 ◽  
Vol 20 (30) ◽  
pp. 4213-4220
Author(s):  
Emily N. Pinter ◽  
Lee S. Cantrell ◽  
Graeme M. Day ◽  
Kraig A. Wheeler
Keyword(s):  
Crystal Packing ◽  
Molecular Shape ◽  
Molecular Assembly ◽  
Inversion Symmetry ◽  
Insight Into

Reinvestigating Pasteur's 1853 quasiracemates has led to unexpected departures from centrosymmetric crystal packing and new insight into the role of molecular shape to molecular assembly.

scholarly journals New refinement of the crystal structure of Zn(NH3)2Cl2 at 100 K

2019 ◽  
Vol 75 (9) ◽  
pp. 1386-1388
Author(s):  
Trpimir Ivšić ◽  
David Wenhua Bi ◽  
Arnaud Magrez
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Structural Parameters ◽  
Point Group ◽  
Three Dimensional ◽  
Group Symmetry ◽  
Hydrogen Atoms ◽  
Dimensional Network ◽  
Structure Determinations ◽  
Insight Into

The crystal structure of [ZnCl2(NH3)2], diamminedichloridozinc, was re-investigated at low temperature, revealing the positions of the hydrogen atoms and thus a deeper insight into the hydrogen-bonding scheme in the crystal packing. In comparison with previous crystal structure determinations [MacGillavry & Bijvoet (1936). Z. Kristallogr. 94, 249–255; Yamaguchi & Lindqvist (1981). Acta Chem. Scand. 35, 727–728], an improved precision of the structural parameters was achieved. In the crystal, tetrahedral [Zn(NH3)2Cl2] units (point-group symmetry mm2) are linked through N—H...Cl hydrogen bonds into a three-dimensional network.

Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies

2020 ◽  
Vol 76 (4) ◽  
pp. 604-617
Author(s):  
Labhini Singla ◽  
Hare Ram Yadav ◽  
Angshuman Roy Choudhury
Keyword(s):  
Intermolecular Interactions ◽  
Organic Molecules ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Weak Interactions ◽  
Strong Hydrogen Bond ◽  
Supramolecular Synthons ◽  
Wide Range ◽  
Organic Fluorine ◽  
Insight Into

Intermolecular interactions involving the aromatic C—F group in the absence of other strong hydrogen bond acceptors is the theme of this article. Weak interactions involving fluorine are known to generate various supramolecular synthons, thereby altering the crystal structures of small organic molecules. It is demonstrated that the weak interactions involving organic fluorine play a major role in directing crystal packing of highly flexible organic molecules like diphenyl tetrahydroisoquinolines reported herein. The intramolecular C—H...F hydrogen bonds are found to be significant in controlling the molecular conformation in specific cases wheras the intermolecular interactions involving the C—F groups result in a wide range of supramolecular synthons involving C—H...F and C—F...F—C interactions. The interactions are studied computationally to provide insight into their energies and the topology of the interactions is studied using Atoms in Molecules. C—H...F—C interactions are found to be quite stabilizing in nature with the stabilization energy of −13.9 kcal mol−1.

scholarly journals Comparison of computationally cheap methods for providing insight into the crystal packing of highly bromomethylated azobenzenes

2018 ◽  
Vol 74 (12) ◽  
pp. 1692-1702
Author(s):  
Christophe M. L. Vande Velde ◽  
Matthias Zeller ◽  
Vladimir A. Azov
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Geometric Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Lattice Energies ◽  
Insight Into

For five bromomethylated azobenzenes, namely (E)-[4-(bromomethyl)phenyl][4-(dibromomethyl)phenyl]diazene, C14H11Br3N2, (E)-1,2-bis[4-(dibromomethyl)phenyl]diazene, C14H10Br4N2, (E)-[3-(bromomethyl)phenyl][3-(dibromomethyl)phenyl]diazene, C14H11Br3N2, (E)-[3-(dibromomethyl)phenyl][3-(tribromomethyl)phenyl]diazene, C14H10Br4N2, and (E)-1,2-bis[3-(dibromomethyl)phenyl]diazene, C14H9Br5N2, the computationally cheap CLP PIXEL approach and CrystalExplorer were used for calculating lattice energies and performing Hirshfeld surface analysis via the enrichment ratios of atomic contacts. The procedures and caveats are discussed in detail. The findings from these tools are contrasted with the results of geometric analysis of the structures. We conclude that an energy-based discussion of the crystal packing provides substantially more insight than one based purely on geometry, as has so long been the custom in crystallography. In addition, we find a surprising shortage of halogen–halogen interactions in these highly bromomethylated compounds.

β-Cyclodextrin dimethylformamide 12.5 hydrate: a deeper insight into β-cyclodextrin crystal packing

2014 ◽  
Vol 70 (3) ◽  
pp. 586-594 ◽  
Author(s):  
Rubén Granero-García ◽  
Francesca P. A. Fabbiani
Keyword(s):  
Crystal Packing ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Structural Comparison ◽  
Unit Cell Parameters ◽  
Cyclodextrin Complexes ◽  
X Ray ◽  
Cell Parameters ◽  
Complete Study ◽  
Insight Into

The structure of a 1:1 β-cyclodextrin–dimethylformamide hydrated complex has been determined from single-crystal X-ray diffraction data. A complete study of the structure is presented herein, including invariom refinement and interaction energy calculations. The structure has unit-cell parameters that are different from those of other β-cyclodextrin complexes crystallizing in the same space group, but exhibits the known herringbone packing type. A structural comparison of these complexes has been carried out withXPacin order to understand the origin of the differences in packing and unit-cell parameters. The results show that the differences are most likely ascribed to variations in hydration and in the hydrogen-bonded network.

The Low-Temperature Polymorph of Tetramethyldiphosphinebis( monoborane): Insight into the Stabilization of Different Rotational Isomers in the Solid State

2004 ◽  
Vol 59 (1) ◽  
pp. 1-6
Author(s):  
Gerhard Müller ◽  
Jörg Brand
Keyword(s):  
Low Temperature ◽  
Crystal Packing ◽  
Monoclinic Space Group ◽  
Inversion Symmetry ◽  
Gauche Conformer ◽  
Rotational Isomers ◽  
Anti Conformer ◽  
The Individual ◽  
Insight Into ◽  
Acta Crystallogr

AbstractThe low-temperature (LT) polymorph of tetramethyldiphosphine-bis(monoborane), Me2(H3B)PP( BH3)Me2, was obtained by crystallization from diethyl ether at 4 °C. It crystallizes in the monoclinic space group P21/c, a = 6.464(1), b = 7.605(1), c = 11.867(2) Å , β = 119.99(1)° (at 153 K) with 2 molecules per unit cell. This implies that the individual molecules have crystallographic inversion symmetry and a strict anti arrangement with respect to the central B-P-P-B skeleton. At 87.6 °C (DTA) the LT polymorph transforms to the high-temperature (HT) modification which contains the anti and gauche conformers in a 1:2 ratio (P21/c, Z = 6; H. L. Carrell, J. Donohue, Acta Crystallogr. B24, 699 (1968)). This strongly suggests that the gauche conformer is higher in energy and stabilized by the crystal packing of the HT modification. The P-P-B angle in the anti LT form (113.91(6)°) ascertains the value of the anti conformer in the HT form (114.4(6)°) which was found to be significantly different from the gauche conformer which centered around 110 °C.

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