Elementary Graph-Set Descriptors in Crystal Structure Comparison of 2-Methyl-4-Nitroanilinium Hexachloridostannate(IV), Bromide and Two Noncentrosymmertic Chlorides. X-Ray, Vibrational and Theoretical Studies

2013 ◽  
Vol 13 (6) ◽  
pp. 2277-2285 ◽  
Author(s):  
Marek Daszkiewicz
Keyword(s):  
Crystal Structure ◽  
Theoretical Studies ◽  
Structure Comparison ◽  
X Ray ◽  
Graph Set ◽  
Elementary Graph

Monoalkylated barbiturate derivatives: X-ray crystal structure, theoretical studies, and biological activities

2017 ◽  
Vol 1141 ◽  
pp. 624-633 ◽  
Author(s):  
Assem Barakat ◽  
Abdullah Mohammed Al-Majid ◽  
Saied M. Soliman ◽  
Mohammad Shahidul Islam ◽  
Hussain Mansur Ghawas ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Biological Activities ◽  
Theoretical Studies ◽  
X Ray

scholarly journals Crystal structure of 2-[(2-acetoxyethoxy) methyl]-3-amino-1,2,4-triazin-5(2H)-one

2017 ◽  
Vol 5 (1) ◽  
pp. 35
Author(s):  
Gene-Hsiang Lee ◽  
Long-Chih Hwang
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Side Chain ◽  
Monoclinic Space Group ◽  
Molecular Formula ◽  
Structural Investigations ◽  
X Ray ◽  
Graph Set ◽  
Bonding Systems ◽  
Short Contacts

The X-ray structural investigations has been carried out for the title compound, 2-[(2-acetoxyethoxy)methyl]-3-amino-1,2,4-triazin-5(2H)-one (1-[(2-acetoxyethoxy)methyl]-6-azaisocytosine), molecular formula C8H12N4O4, crystallizes in a monoclinic space group P-1 with a = 5.3124(3) Å, b = 7.3635(3) Å, c = 14.0170(8) Å, α = 81.5265(19)°, β = 85.852(2)°, γ = 76.760(2)°, V = 527.49(5) Å3 and Z = 2, resulting in a density, Dcalc, of 1.437 g/cm3. The hydrogen-bonding systems assemble with N-H···O [graph set C (6)], N-H···N [graph set R  (8)], and N-H···N combine with N-H···O [graph set R (12)]. The side chain of the molecular structure is further stabilized by short contacts formed by intermolecular C-H···O interactions.

Synthesis and reactivity of novel 3-isothiocyanatopropylsilatrane derived from aminopropylsilatrane: X-ray crystal structure and theoretical studies

2010 ◽  
Vol 695 (2) ◽  
pp. 183-188 ◽  
Author(s):  
Raghubir Singh ◽  
Jugal Kishore Puri ◽  
Varinder Kaur Chahal ◽  
Raj Pal Sharma ◽  
Paloth Venugopalan
Keyword(s):  
Crystal Structure ◽  
Theoretical Studies ◽  
X Ray

scholarly journals Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison

2016 ◽  
Vol 72 (8) ◽  
pp. 1159-1162 ◽  
Author(s):  
Alagappa Rammohan ◽  
James A. Kaduk
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Three Dimensional ◽  
Carboxylate Group ◽  
Powder Diffraction Data ◽  
Coordination Polyhedra ◽  
X Ray ◽  
Graph Set

The crystal structure of anhydrous tripotassium citrate, [K3(C6H5O7)]n, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The three unique potassium cations are 6-, 8-, and 6-coordinate (all irregular). The [KOn] coordination polyhedra share edges and corners to form a three-dimensional framework, with channels running parallel to thecaxis. The only hydrogen bond is an intramolecular one involving the hydroxy group and the central carboxylate group, with graph-set motifS(5).

scholarly journals Crystal structure of trirubidium citrate from laboratory X-ray powder diffraction data and DFT comparison

2017 ◽  
Vol 73 (2) ◽  
pp. 250-253 ◽  
Author(s):  
Alagappa Rammohan ◽  
James A. Kaduk
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Three Dimensional ◽  
Powder Diffraction Data ◽  
Coordination Polyhedra ◽  
X Ray ◽  
Methylene Groups ◽  
Graph Set

The crystal structure of trirubidium citrate, 3Rb+·C6H5O73−, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The two independent Rb+cations are seven- and eight-coordinate, with bond-valence sums of 0.99 and 0.92 valence units. The coordination polyhedra share edges and corners to form a three-dimensional framework. The only hydrogen bond is an intramolecular one between the hydroxy group and the central carboxylate, with graph setS(5). The hydrophobic methylene groups lie in pockets in the framework.

Corrigendum to “Monoalkylated barbiturate derivatives: X-ray crystal structure, theoretical studies, and biological activities” [J. Mol. Struct. 1141 (2017) 624–633]

2017 ◽  
Vol 1144 ◽  
pp. 24
Author(s):  
Assem Barakat ◽  
Abdullah Mohammed Al-Majid ◽  
Saied M. Soliman ◽  
Mohammad Shahidul Islam ◽  
Hussain Mansur Ghawas ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Biological Activities ◽  
Theoretical Studies ◽  
X Ray

New polysubstituted monoterpenic thiazolidinones: synthesis, spectroscopic and crystal structure studies

2018 ◽  
Vol 74 (12) ◽  
pp. 1629-1634 ◽  
Author(s):  
Abdellah N'ait Ousidi ◽  
Moulay Youssef Ait Itto ◽  
Aziz Auhmani ◽  
Abdelkhalek Riahi ◽  
Anthony Robert ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Nmr Spectroscopy ◽  
2D Nmr ◽  
Asymmetric Unit ◽  
2D Nmr Spectroscopy ◽  
X Ray ◽  
X Ray Crystallography ◽  
Naturally Occurring ◽  
Spectroscopic Analyses ◽  
Graph Set

The synthesis of three new polysubstituted monoterpenic thiazolidin-4-ones, namely (Z)-3-methyl-2-{(E)-[(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]hydrazinylidene}thiazolidin-4-one, C14H21N3OS (2), (2Z,5Z)-5-[(dimethylamino)methylidene]-2-{(E)-[(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]hydrazinylidene}thiazolidin-4-one, C16H24N4OS (3), and (2Z,5Z)-5-[(dimethylamino)methylidene]-3-methyl-2-{(E)-[(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]hydrazinylidene}thiazolidin-4-one, C17H26N4OS (4), is reported, starting from the corresponding thiosemicarbazones obtained from naturally occurring (R)-camphor. All the newly obtained thiazolidin-4-ones have been fully characterized by HRMS and 1H and 13C (1D and 2D) NMR spectroscopy. Two of them, i.e. 2 and 3, were identified by single-crystal X-ray crystallography, confirming the synthetic pathway and the spectroscopic analyses. In 3, there are two roughly identical molecules within the asymmetric unit with the same absolute configuration. These two molecules are linked through N—H...O hydrogen bonds, building an R 2 2(8) graph-set motif.

scholarly journals Pressure-induced polymorphism in cyclopropylamine

2005 ◽  
Vol 61 (6) ◽  
pp. 717-723 ◽  
Author(s):  
Patricia Lozano-Casal ◽  
David R. Allan ◽  
Simon Parsons
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Amino Group ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Graph Set ◽  
Unit Cell Dimensions

The crystal structure of cyclopropylamine at 1.2 GPa has been determined by X-ray diffraction methods. The structure of this phase is orthorhombic, space group Pbca and the unit-cell dimensions are a =  5.0741 (10), b  =  9.7594 (10) and c  =  13.305 (2) Å. Only one of the two H atoms of the amino group actively participates in the formation of the hydrogen-bonded chains, C(2) in graph-set notation, which lie parallel to the crystallographic a axis. Additionally, the topology of the crystal packing is studied using both Voronoi–Dirichlet polyhedra and Hirshfeld surface analyses for the low-temperature and the high-pressure structures of cyclopropylamine and the results are compared.

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