scholarly journals Crystal Structure and Solid-State Packing of 4-Chloro-5H-1,2,3-dithiazol-5-one and 4-Chloro-5H-1,2,3-dithiazole-5-thione

Molecules ◽  
2021 ◽  
Vol 26 (19) ◽  
pp. 5875
Author(s):  
Christos P. Constantinides ◽  
Maria Koyioni ◽  
Fadwat Bazzi ◽  
Maria Manoli ◽  
Daniel B. Lawson ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Bond Order ◽  
Van Der Waals ◽  
Structural Data ◽  
Geometrical Parameters ◽  
Van Der Waals Radii ◽  
Bond Localization

The crystal structure and solid-state packing of 4-chloro-5H-1,2,3-dithiazol-5-one and two polymorphs of 4-chloro-5H-1,2,3-dithiazole-5-thione were analyzed and compared to structural data of similar systems. These five-membered S,N-rich heterocycles are planar with considerable bond localization. All three structures demonstrate tight solid-state packing without voids which is attributed to a rich network of short intermolecular electrostatic contacts. These include Sδ+…Nδ−, Sδ+…Oδ−, Sδ+…Clδ− and Sδ+…Sδ− interactions that are well within the sum of their van der Waals radii (∑VDW). B3LYP, BLYP, M06, mPW1PW, PBE and MP2 were employed to calculate their intramolecular geometrical parameters, the Fukui condensed functions to probe their reactivity, the bond order, Bird Index and NICS(1) to establish their aromaticity.

scholarly journals Crystal structure of 3-bromomethyl-2-chloro-6-(dibromomethyl)quinoline

2015 ◽  
Vol 71 (5) ◽  
pp. o354-o355
Author(s):  
Kasirajan Gayathri ◽  
Palathurai S. Mohan ◽  
Judith A. K. Howard ◽  
Hazel A. Sparkes
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Van Der Waals ◽  
Ring System ◽  
Quinoline Ring ◽  
Π Interactions ◽  
Compound C ◽  
Van Der Waals Radii

In the title compound, C11H7Br3ClN, the quinoline ring system is approximately planar (r.m.s. = 0.011 Å). In the crystal, molecules are linked by C—H...Br interactions forming chains along [10-1]. The chains are linked by C—H...π and π–π interactions involving inversion-related pyridine rings [intercentroid distance = 3.608 (4) Å], forming sheets parallel to (10-1). Within the sheets, there are two significant short interactions involving a Br...Cl contact of 3.4904 (18) Å and a Br...N contact of 3.187 (6) Å, both of which are significantly shorter than the sum of their van der Waals radii.

scholarly journals Redetermination of ammonium metavanadate

IUCrData ◽  
2018 ◽  
Vol 3 (8) ◽  
Author(s):  
Aarón Pérez-Benítez ◽  
Sylvain Bernès
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Single Crystal ◽  
Structural Data ◽  
Ammonium Cation ◽  
Ammonium Metavanadate ◽  
Starting Material ◽  
X Ray ◽  
Hydrogen Bonding Interactions

The crystal structure of ammonium metavanadate, NH4VO3, a compound widely used as a starting material for the synthesis of vanadium and polyoxidovanadate compounds, had been determined twice using single-crystal X-ray data [Syneček & Hanic (1954). Czech. J. Phys. 4, 120–129 (Weissenberg data); Hawthorne & Calvo (1977). J. Solid State Chem. 22, 157–170 (four-circle diffractometer data)]. Its structure is now redetermined at higher resolution using Ag Kα radiation, and the result is compared with the former refinements. Structural data for the polymeric [VO3]∞ chain remain unchanged, while more accurate parameters are obtained for the ammonium cation, improving the description of hydrogen-bonding interactions in the crystal structure.

scholarly journals Crystal structure of the pyridine–diiodine (1/1) adduct

2015 ◽  
Vol 71 (7) ◽  
pp. o463-o463 ◽  
Author(s):  
Matti Tuikka ◽  
Matti Haukka
Keyword(s):  
Crystal Structure ◽  
Pyridine Ring ◽  
Van Der Waals ◽  
Van Der Waals Radii

In the title adduct, C5H5N·I2, the N—I distance [2.424 (8) Å] is remarkably shorter than the sum of the van der Waals radii. The line through the I atoms forms an angle of 78.39 (16)° with the normal to the pyridine ring.

scholarly journals (Tris{2-[(5-chloro-2-oxidobenzylidene-κO)amino-κN]ethyl}amine-κN)ytterbium(III): crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (10) ◽  
pp. 1390-1395
Author(s):  
See Mun Lee ◽  
Kong Mun Lo ◽  
Sang Loon Tan ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Octahedral Geometry ◽  
Title Complex ◽  
Hirshfeld Surface Analysis ◽  
Triangular Face ◽  
Van Der Waals Radii ◽  
Ethyl Amine

The YbIIIatom in the title complex, [Yb(C27H24Cl3N4O3)] [systematic name: (2,2′,2′′-{(nitrilo)tris[ethane-2,1-diyl(nitrilo)methylylidene]}tris(4-chlorophenolato)ytterbium(III)], is coordinated by a trinegative, heptadentate ligand and exists within an N4O3donor set, which defines a capped octahedral geometry whereby the amine N atom caps the triangular face defined by the three imine N atoms. The packing features supramolecular layers that stack along theaaxis, sustained by a combination of aryl-C—H...O, imine-C—H...O, methylene-C—H...π(aryl) and end-on C—Cl...π(aryl) interactions. A Hirshfeld surface analysis points to the major contributions of C...H/ H...C and Cl...H/H...Cl interactions (along with H...H) to the overall surface but the Cl...H contacts are at distances greater than the sum of their van der Waals radii.

scholarly journals Synthesis and Conformational Analysis of Sterically Congested (4R)-(−)-1-(2,4,6-Trimethylbenzenesulfonyl)-3-n-butyryl-4-tert-butyl-2-imidazolidinone: X-Ray Crystallography and Semiempirical Calculations

2014 ◽  
Vol 2014 ◽  
pp. 1-15 ◽  
Author(s):  
Ibrahim A. Al-Swaidan ◽  
Adel S. El-Azab ◽  
Amer M. Alanazi ◽  
Alaa A.-M. Abdel-Aziz
Keyword(s):  
Crystal Structure ◽  
Conformational Analysis ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Molecular Mechanic ◽  
Structural Data ◽  
Am1 Method ◽  
Geometrical Parameters ◽  
X Ray ◽  
X Ray Crystallography

The crystal structure of (4R)-(−)-1-(2,4,6-trimethylbenzenesulfonyl)-3-n-butyryl-4-tert-butyl-2-imidazolidinone(3)was determined by single-crystal X-ray diffraction. Compound3crystallizes in triclinic system in space groupP1 (≠1). The crystal data area=10.62165 Å,b=16.5321 Å,c=8.95729 Å,∝=91.1936∘,β=93.8496∘,γ=88.0974∘,V=1568.22 Å3,Z=3,Dcalc=1.253 g/cm3,μCuKα=15.98 cm−1,F000=636.00,T=20.0°C, andR=0.037. The crystal structure confirmed the occurrence of three molecules of3A,3B, and3Cin which then-butyryl moiety adopted thes-transoidconformation. Crystal structure also revealed that the conformation of 2,4,6-trimethylbenzenesulfonyl groups was inanti-position relative totert-butyl group. The crystal packing showed that three molecules of compound3are stacked as a result of intermolecularπ-πinteractions between the phenyl ring of one molecule and the phenyl ring of the other molecule by approaching each other to an interplanar separation of 5.034 Å. Interestingly, these stacked molecules are also connected by intermolecularCH-πinteraction. The conformational analysis of thes-transoid  3A,3B, and3Cwas separately performed by molecular mechanic MM+ force field. Additionally, computational investigation using semiempirical AM1 and PM3 methods was performed to find a correlation between experimental and calculated geometrical parameters. The data obtained suggest that the structural data furnished by the AM1 method is in better agreement with those experimentally determined for the above compound. It has been found that the lowest energetic conformer computed gives approximate correspondence with experimental solid state data.

Die Kristallstruktur von Phosphortrichlorid bei –110 °C / The Crystal Structure of Phosphorus Trichloride at –110 °C

1979 ◽  
Vol 34 (7) ◽  
pp. 1035-1036 ◽  
Author(s):  
Hans Hartl ◽  
Michael Rama
Keyword(s):  
Crystal Structure ◽  
Structural Analysis ◽  
Low Temperature ◽  
Van Der Waals ◽  
Phosphorus Trichloride ◽  
X Ray ◽  
Bond Angles ◽  
Intermolecular Contacts ◽  
Van Der Waals Radii

Abstract A low temperature (-110°C) X-ray structural analysis of PCI3 yielded the bond distances P-Cl = 203.43(12) and 201.86(23) pm and bond angles Cl-P-Cl = 100.04(7)° and 100.19(7)°. The shortest intermolecular contacts P ··· Cl and Cl ···C1 are in the range of the sum of van der Waals-radii

Metallkomplexe eines Methoxyalkyl-funktionalisierten 2,3-Dihydroimidazol-2-ylidens/ Metal Complexes of a Methoxyalkyl Functionalized 2,3-Dihydroimidazol-2-ylidene

2002 ◽  
Vol 57 (1) ◽  
pp. 47-52 ◽  
Author(s):  
Norbert Kuhn ◽  
Caecilia Maichle-Mößmer ◽  
Elke Niquet ◽  
Isabel Walker
Keyword(s):  
Solid State ◽  
Metal Complexes ◽  
Structure Analysis ◽  
Van Der Waals ◽  
X Ray ◽  
Nmr Data ◽  
Van Der Waals Radii

2,3-Dihydro-1,3-di-3'-methoxypropyl-4,5-dimethylimidazol-2-ylidene (2, Carb) reacts with Pd(MeCO2)2 or Me2SnCl2 to give the complexes (Carb)2Pd(MeCO2)2 (5) and (Carb)SnMe2Cl2 (6), respectively. The X-ray structure analysis of 5 clearly demonstrates the η1-coordination of the carbene ligand in the solid state while NMR data imply a weak Pd-O interaction in solution. In 6, the X-ray structure analysis reveals Sn-O distances close to the sum of the van der Waals-radii.

scholarly journals Crystal Structure of 4-Hydroxy-2-Methyl-5H-Naphtho[1′,2′:5,6]Pyrano [4,3-b]Pyridin-5-One: A New Heterohelicene

2005 ◽  
Vol 2005 (2) ◽  
pp. 86-87 ◽  
Author(s):  
Viktor Kettmann ◽  
Jan Světlík
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Van Der Waals ◽  
Steric Strain ◽  
X Ray ◽  
Bonding Parameters ◽  
Helical Twist ◽  
Van Der Waals Radii

X-ray analysis of the title compound reveals that the molecule relieves steric strain in the fjord region by small adjustments of some bonding parameters rather than any remarkable helical twist. The results show that a (C–)H···N contact shorter than the van der Waals radii of the H and N atoms is an energetically favourable interaction.

scholarly journals Crystal structure of 3-chloro-1-methyl-5-nitro-1H-indazole

2015 ◽  
Vol 71 (11) ◽  
pp. o834-o835
Author(s):  
Assoman Kouakou ◽  
El Mostapha Rakib ◽  
Mohamed Chigr ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Chlorine Atom ◽  
Title Compound ◽  
Close Contact ◽  
Van Der Waals ◽  
Methyl Groups ◽  
Compound C ◽  
The Mean ◽  
Van Der Waals Radii

The molecule of the title compound, C8H6ClN3O2, is built up from fused five- and six-membered rings connected to a chlorine atom and to nitro and methyl groups. The indazole system is essentially planar with the largest deviation from the mean plane being 0.007 (2) Å. No classical hydrogen bonds are observed in the structure. Two molecules form a dimer organised by a symmetry centreviaa close contact between a nitro-O atom and the chlorine atom [at 3.066 (2) Å this is shorter than the sum of their van der Waals radii].

scholarly journals Crystal structure of di-μ-iodido-bis[(dimethyl sulfoxide-κO)(triphenylphosphane-κP)copper(I)]

2014 ◽  
Vol 70 (12) ◽  
pp. 547-549
Author(s):  
Rodolphe Kinghat ◽  
Michael Knorr ◽  
Yoann Rousselin ◽  
Marek M. Kubicki
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dimethyl Sulfoxide ◽  
Title Compound ◽  
Van Der Waals ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Hydrogen Bonding Interactions ◽  
Van Der Waals Radii

The centrosymmetric dinuclear title compound, [Cu2I2(C2H6OS)2(C18H15P)2], represents the first example of a CuI complex ligated by anO-bound dimethyl sulfoxide ligand. In the crystal, the two tetrahedrally coordinated CuIatoms are bridged by two μ2-iodido ligands in an almost symmetrical rhomboid geometry. The loose Cu...Cu contact of 2.9874 (8) Å is longer than the sum of the van der Waals radii of two Cu atoms (2.8 Å), excluding a significant cupriophilic interaction in the actual dimer. C—H...O and C—H...I hydrogen bonding interactions as well as C—H...π(aryl) interactions stabilize the three-dimensional supramolecular network.

Sign in / Sign up

Export Citation Format

Share Document