scholarly journals 2-(Octadecylsulfanyl)-1,3-thiazole

IUCrData ◽  
2020 ◽  
Vol 5 (2) ◽  
Author(s):  
Joseph E. Muller II ◽  
Laura R. Osborn ◽  
Joseph R. Traver ◽  
Patrick C. Hillesheim ◽  
Matthias Zeller ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Alkyl Chain ◽  
Monoclinic Space Group ◽  
Orthorhombic Symmetry ◽  
Asymmetric Unit ◽  
Space Group ◽  
Alkyl Chains ◽  
Compound C

The title compound, C21H39NS2, crystallizes with two molecules in the asymmetric unit, both having a linear 18-carbon alkyl chain bound through a thioether group. No π–π stacking or hydrogen bonding is observed. The orientation of the alkyl chains facilitates intermolecular interactions between te chains. The structure is metrically orthorhombic but crystallizes in the monoclinic space group P21 and was found to be twinned by pseudomerohedry (emulating orthorhombic symmetry) and by inversion. The twin factions refined to 0.37 (4), 0.13 (4), 0.31 (5), and 0.19 (4).

scholarly journals Crystal structure of a second polymorph of tetrakis(pyridin-2-yl)methane

2014 ◽  
Vol 70 (12) ◽  
pp. o1277-o1278 ◽  
Author(s):  
Kouzou Matsumoto ◽  
Masaki Kannami ◽  
Akira Fuyuhiro ◽  
Masaji Oda
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
High Symmetry ◽  
Asymmetric Unit ◽  
Space Group ◽  
Compound C

A second polymorph of the title compound, C21H16N4, is reported. The original polymorph was solved by our group [Matsumotoet al.(2003).Tetrahedron Lett.44, 2861–2864] in the monoclinic space groupC2/cand refined toR= 0.050. Now the crystal structure of a tetragonal polymorph (space groupP-421c) has been solved and refined toR= 0.036. In the crystal, there are no strong intermolecular interactions. Reflecting the high symmetry of the molecular structure, the asymmetric unit is a quarter of the molecule, and the molecule exhibitsS4 symmetry along thecaxis in the crystal.

scholarly journals Methyl 3-(4-hydroxyphenyl)propionate

IUCrData ◽  
2018 ◽  
Vol 3 (11) ◽  
Author(s):  
Moaz M. Abdou ◽  
Magdalini Matziari ◽  
Paul M. O'Neill ◽  
Eric Amigues ◽  
Ruixue Zhou ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Phenyl Ring ◽  
Space Group ◽  
Compound C ◽  
Phenolic Group

The title compound, C10H12O3, crystallizes in the orthorhombicP212121space group. The structure contains a phenolic group with the OH being coplanar with the phenyl ring. The structure exhibits significant hydrogen bonding between the O—H group of one molecule and the CO group of an adjacent one. These O—H...O=C interactions form chains of molecules parallel to thebaxis. No π–π or C—H...π intermolecular interactions are observed.

scholarly journals (1S,2R,8R)-11-Amino-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodec-10-en-9-one

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Mustapha Ait Elhad ◽  
Ahmed Benharref ◽  
Lahcen El Ammari ◽  
Mohamed Saadi ◽  
Abdelouahd Oukhrib ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Membered Ring ◽  
Monoclinic Space Group ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Space Group ◽  
Axis Direction ◽  
Compound C ◽  
Independent Molecules

The title compound, C16H23Cl2NO, crystallizes in the monoclinic space groupP21with two independent molecules (AandB) in the asymmetric unit. They have essentially the same conformation. Each molecule is built up from fused six- and seven-membered rings and an additional three-membered ring. The six-membered ring has an envelope conformation, with the C atom belonging to the three-membered ring forming the flap, while the seven-membered ring displays a boat conformation. In the crystal, molecules are linked into chains propagating along thea-axis direction by N—H...O hydrogen bonds.

Novel and Disparate Hydrogen-Bonding Associations in 13-Amino-6-hydroxy-13-methyl-1,4,8,11-tetraazacyclotetradecane Tetrahydrochloride Monohydrate

2005 ◽  
Vol 58 (1) ◽  
pp. 60 ◽  
Author(s):  
Jack M. Harrowfield ◽  
Yang Kim ◽  
Young Hoon Lee ◽  
Gareth L. Nealon ◽  
Brian W. Skelton ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
Asymmetric Unit ◽  
Space Group ◽  
Cation Sites ◽  
L 13 ◽  
Hydrogen Bonded

The title compound crystallizes in the monoclinic space group Pn with two independent [LH4]Cl4·H2O formula units (L = 13-amino-6-hydroxy-13-methyl-1,4,8,11-tetraazacyclotetradecane) in the asymmetric unit. Despite pseudo-symmetry, these two units exhibit subtle and interesting differences in their hydrogen-bonded association by the interchange of the water molecule site with one of the chloride anions. Although a pentamine, L crystallizes as a tetrahydrochloride in which the tetracation has a conformation similar to that of tetraprotonated cyclam (1,4,8,11-tetraazacyclotetradecane), despite a different pattern of protonation sites. Difficulties in purification are perpetuated in the crystal, the minor isomeric component co-crystallizing in one of the cation sites.

scholarly journals 5-Amino-1-(2′,3′-O-isopropylidene-D-ribityl)-1H-imidazole-4-carboxamide: a crystal structure withZ′ = 4

2017 ◽  
Vol 73 (2) ◽  
pp. 183-187 ◽  
Author(s):  
Vincenzo Piccialli ◽  
Nicola Borbone ◽  
Giorgia Oliviero ◽  
Gennaro Piccialli ◽  
Stefano D'Errico ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
Intermolecular Hydrogen Bonding ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
Intramolecular Hydrogen ◽  
Similar Conformation

The title compound, C12H20N4O5, crystallizes in the monoclinic space groupP21, with four crystallographically independent molecules in the asymmetric unit. The four molecules have a very similar conformation that is basically determined by the formation of two intramolecular hydrogen bonds between the amino NH2donors and the carbonyl and ring O-atom acceptors, forming, respectively,R(6) andR(7) ring motifs.. In the crystal, intermolecular hydrogen bonding leads to the formation ofR22(10) ring patterns, involving one amide CONH2donor and an imidazole N-atom acceptor. The cluster of the four independent molecules has approximate non-crystallographicC2point symmetry. The structural analysis also shows that during the synthesis of the title compound, the reductive cleavage of the D-ribose ring of the inosine precursor proceeds stereoselectively, with retention of configuration.

scholarly journals 4-(Dimethylamino)benzohydrazide

IUCrData ◽  
2020 ◽  
Vol 5 (10) ◽  
Author(s):  
Steven P. Kelley ◽  
Valeri V. Mossine ◽  
Thomas P. Mawhinney
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Title Compound ◽  
Lattice Energy ◽  
Monoclinic Space Group ◽  
Dispersion Forces ◽  
Hydrogen Atoms ◽  
Space Group ◽  
Hydrogen Bonding Pattern ◽  
Compound C

The title compound, C9H13N3O, crystallizes in the monoclinic space group C2/c and all non-hydrogen atoms are within 0.1 Å of the molecular mean plane. In the crystal, the hydrogen-bonding pattern results in [001] chains built up from fused R 2 2(6) and R 2 2(10) rings; the former consists of N—H...N bonds and the latter N—H...O bonds. Electrostatic and dispersion forces are major contributors to the lattice energy, which was estimated by DFT calculations to be −215.7 kJ mol−1.

scholarly journals Crystal structure of 4-(pyrazin-2-yl)morpholine

2018 ◽  
Vol 74 (2) ◽  
pp. 137-140 ◽  
Author(s):  
Siva Sankar Murthy Bandaru ◽  
Anant Ramakant Kapdi ◽  
Carola Schulzke
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Chair Conformation ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
Hydrogen Bonding Interactions

The molecular structure of the title compound, C8H11N3O, is nearly planar despite the chair conformation of the morpholine moiety. In the crystal, the molecules form sheets parallel to the b axis, which are supported by non-classical hydrogen-bonding interactions between C—H functionalities and the O atom of morpholine and the 4-N atom of pyrazine, respectively. The title compound crystallizes in the monoclinic space group P21/c with four molecules in the unit cell.

scholarly journals Hybrid organic–inorganic crystal structure of 4-(dimethylamino)pyridinium dimethylammonium tetrachloridolead(II)

2017 ◽  
Vol 73 (11) ◽  
pp. 1670-1673
Author(s):  
Cassidy A. Benson ◽  
Gage Bateman ◽  
Jordan M. Cox ◽  
Jason B. Benedict
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Inorganic Material ◽  
Lead Chloride ◽  
Asymmetric Unit ◽  
Space Group ◽  
One Dimensional ◽  
Compound C ◽  
Inorganic Crystal

The title compound, (C2H8N)(C7H11N2)[PbCl4], is a hybrid organic–inorganic material. It crystallizes in the space groupC2/cand contains one half of a molecule of lead chloride, 4-(dimethylamino)pyridinium, and dimethylammonium in the asymmetric unit. The crystal structure exhibits chains of lead chloride capped by 4-(dimethylamino)pyridinium and dimethylammoium by hydrogen bonding. This creates a one-dimensional zipper-like structure down theaaxis. The crystal structure is examined and compared to a similar structure containing lead chloride and dimethylbenzene-1,4-diaminium.

scholarly journals Crystal structure of a second monoclinic polymorph of 3-methoxybenzoic acid with Z′ = 1

2019 ◽  
Vol 75 (1) ◽  
pp. 8-11
Author(s):  
Tze Shyang Chia ◽  
Huey Chong Kwong ◽  
Qin Ai Wong ◽  
Ching Kheng Quah ◽  
Md. Azharul Arafath
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Lattice Energy ◽  
Polymorphic Form ◽  
Monoclinic Space Group ◽  
Asymmetric Unit ◽  
Space Group ◽  
Compound C ◽  
Centroid Distance ◽  
Methoxybenzoic Acid

A new polymorphic form of the title compound, C8H8O3, is described in the centrosymmetric monoclinic space group P21/c with Z′ = 1 as compared to the first polymorph, which crystallizes with two conformers (Z′ = 2) in the asymmetric unit in the same space group. In the crystal of the second polymorph, inversion dimers linked by O—H...O hydrogen bonds occur and these are linked into zigzag chains, propagating along the b-axis direction by C—H...O links. The crystal structure also features a weak π–π interaction, with a centroid-to-centroid distance of 3.8018 (6) Å. The second polymorph of the title compound is less stable than the reported first polymorph, as indicated by its smaller calculated lattice energy.

Tetranaphthyleno[5,6-bcd:11,12-b′c′d′:17,18-b′′c′′d′′:23,24-b′′′c′′′d′′′]tetrafuran

2012 ◽  
Vol 68 (11) ◽  
pp. o465-o467 ◽  
Author(s):  
Farid Fouad ◽  
Scott D. Bunge ◽  
Brett D. Ellman ◽  
Robert J. Twieg
Keyword(s):  
Title Compound ◽  
Nearest Neighbors ◽  
Geometric Parameters ◽  
Monoclinic Space Group ◽  
Inversion Center ◽  
Asymmetric Unit ◽  
Space Group ◽  
Packing Structure ◽  
Compound C ◽  
Similarities And Differences

The title compound, C40H16O4or [C10H4O]4, is a planar tetrameric cyclooligomer which crystallizes in the monoclinic space groupP21/n. The compound is located on an inversion center with the asymmetric unit consisting of half of the molecule. The compound displays an interesting packing structure, where the cyclooligomer displays both layered packing with respect to nearest neighbors and a rotation of adjacent planar rings that results in additional interactions. The geometric parameters of the compound agree well with those of comparable cyclooligomers, while the packing reveals some similarities and differences.

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