scholarly journals Crystal structure of 5-(dibenzofuran-4-yl)-2′-deoxyuridine

2017 ◽  
Vol 73 (10) ◽  
pp. 1493-1496
Author(s):  
Vijay Gayakhe ◽  
Anant Ramakant Kapdi ◽  
Yulia Borozdina ◽  
Carola Schulzke
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Oxygen Atom ◽  
Crystal Lattice ◽  
Title Compound ◽  
Hydrogen Atoms ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Compound C ◽  
Absolute Structure

The molecule of the title compound, C21H18N2O6, has a bent rather than a linear conformation supported by three intramolecular C—H...O hydrogen bonds. The packing in the crystal lattice is largely determined by interactions between hydrogen atoms with oxygen atom lone pairs with one molecule interacting with neigbouring moleculesviaO—H...O, N—H...O and C—H...O hydrogen bonds. The title compound crystallizes in the chiral orthorhombic space groupP212121. Its absolute structure could not be determined crystallographically and was assumed with reference to that of the reactant 5-iodo-2′-deoxyuridine.

scholarly journals Crystal structure of a new polymorph of di(thiophen-3-yl) ketone

2017 ◽  
Vol 73 (10) ◽  
pp. 1560-1562
Author(s):  
Jörg Hübscher ◽  
André U. Augustin ◽  
Wilhelm Seichter ◽  
Edwin Weber
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Π Interactions ◽  
Compound C

The crystal structure of the title compound, C9H6OS2, represents a new polymorph. The crystal structure was solved in the orthorhombic space groupPbcnwith one half of the molecule in the asymmetric unit. The thiophene rings are perfectly planar and twisted with respect to each other, showing the molecule to be in an S,O-trans/S,O-transconformation. In the crystal, C—H...O hydrogen bonds connect the molecules into layers extending parallel to theabplane. The crystal structure also features π–π interactions.

scholarly journals Crystal structure of 7β-hydroxyroyleanone isolated fromTaxodium ascendens(B.)

2017 ◽  
Vol 73 (10) ◽  
pp. 1414-1416
Author(s):  
Shicheng Xu ◽  
Xinhua Ma ◽  
Ruifang Ke ◽  
Shihao Deng ◽  
Xinzhou Yang ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Resonant Scattering ◽  
Acta Cryst ◽  
Space Group ◽  
Compound C ◽  
The Absolute ◽  
Absolute Structure

The title compound, C20H28O4[systematic name: (4bS,8aS,10S)-3,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1,4-dione], is an abietane-type diterpene, which was isolated fromTaxodium ascendens(B.). The compound crystallizes in the chiral space groupP21, but it was not possible to determine the absolute structure of the molecule in the crystal by resonant scattering. The molecular structure is stabilized by two intramolecular O—H...O hydrogen bonds, enclosingS(5) andS(6) ring motifs. In the crystal, molecules are linked by O—H...O and C—H...O hydrogen bonds, forming chains along the [010] direction. The crystal structure of the 10Rstereoisomer of the title compound, isolated from the roots ofPremna obtusifolia(Verbenaceae), has been reported. It crystallized in the chiral space groupP212121, and the absolute structure was determined as (4bS,8aS,10R), by resonant scattering using CuKα radiation [Razaket al.(2010).Acta Cryst.E66, o1566–o1567].

scholarly journals Patchouli alcohol: 4α,8aβ,9,9-tetramethyl-3,4,4aβ,5,6β,7,8,8a-octahydro-1,6-methanonaphthalen-1β(2H)-ol

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Yutaka Inoue
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystalline Inclusion ◽  
Structure Parameter ◽  
Space Group ◽  
Patchouli Alcohol ◽  
Compound C ◽  
Absolute Structure ◽  
Ring Motif

The title compound, C15H26O, commonly known as Patchouli alcohol or Patchoulol, is a tricyclo[5.3.1.03,8]undecane. It crystallized in the enantiomer-defining hexagonal space groupP63. However, the absolute structure could not be determined [absolute structure parameter = 0.4 (10)]. In the crystal, three molecules are linked by O—H...O hydrogen bonds, forming a trimer with anR33(6) ring motif. The crystal structure of patchouli alcohol determined by the crystalline inclusion method, using 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol as host, has been reported [Tonget al., (2013).Nat. Prod. Res.27, 32–36].

Crystal Structure of Adeninium Trichloromercurate(II),

1975 ◽  
Vol 53 (15) ◽  
pp. 2345-2350 ◽  
Author(s):  
Monique Authier-Martin ◽  
André L. Beauchamp
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Title Compound ◽  
Heavy Atom ◽  
Chloride Ions ◽  
Water Molecules ◽  
Hydrogen Atoms ◽  
Space Group ◽  
Heavy Atom Method

The title compound belongs to space group P21/c with a = 23.99(1), b = 4.245(2), c = 25.98(1) Å, β = 117.58(7)°, and Z = 8. The structure was solved by the heavy-atom method and refined by block-diagonal least squares on 2589 independent observed reflections. All non-hydrogen atoms were refined anisotropically and some of the hydrogen atoms were located but their parameters were not refined. The final values of R and Rw were 0.042 and 0.047, respectively.The two nonequivalent mercury atoms have very similar environments. Two short Hg—Cl bonds (2.34–2.38 Å) at ∼ 165° define a quasi-molecular HgCl2 unit. Overall octahedral coordination is completed with two chloride ions at 2.76–2.84 Å and two chlorine atoms at 3.19–3.26 Å on neighboring HgCl2 quasi-molecules. HgCl6 octahedra share edges to form twofold ribbons in the b direction. This pattern of octahedra is identical with the onereported for β-NH4HgCl3. The cations are pairs of N(1)-protonated adenine molecules linked by two N(10)—H(10)… N(7) hydrogen bonds and stacked in the b direction. Water molecules act as acceptors in moderately strong hydrogen bonds with acidic protons H(1) and H(9) of adeninium ions. Other generally weaker hydrogen bonds exist between the various parts of the structure.

scholarly journals Crystal structure of methyl 1,3-benzoxazole-2-carboxylate

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Alexandre Poirot ◽  
Nathalie Saffon-Merceron ◽  
Nadine Leygue ◽  
Eric Benoist ◽  
Suzanne Fery-Forgues
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Space Group ◽  
Π Interactions ◽  
Compound C ◽  
Planar Molecules

The title compound, C9H7NO3, crystallizes in the monoclinic (P21) space group. In the crystal, the almost planar molecules display a flattened herringbone arrangement. Stacking molecules are slipped in the lengthwise and widthwise directions and are linked by π–π interactions [d(Cg...Cg = 3.6640 (11) Å]. The structure is characterized by strong C—H...N and weak C—H...O hydrogen bonds, and further stabilized by C–O...π interactions.

scholarly journals Crystal structure of (E)-2-[(2S,5R)-2-isopropyl-5-methylcyclohexylidene]hydrazine-1-carbothioamide

2014 ◽  
Vol 70 (9) ◽  
pp. o903-o904 ◽  
Author(s):  
Adriano Bof de Oliveira ◽  
Johannes Beck ◽  
Jörg Daniels ◽  
Renan Lira de Farias ◽  
Adelino Vieira de Godoy Netto
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Torsion Angle ◽  
Title Compound ◽  
Chair Conformation ◽  
Starting Material ◽  
Cyclohexane Ring ◽  
Compound C ◽  
The Absolute ◽  
Absolute Structure

The title compound, C11H21N3S, consists of a menthone moiety attached to an extended thiosemicarbazone group with the N—N—C—N torsion angle being 11.92 (16)°. The cyclohexane ring has a chair conformation and the conformation about the C=N bond isE. In the crystal, molecules are linkedviapairs of N—H...S hydrogen bonds, forming chains along theaaxis. The absolute structure could be assigned with reference to the starting material,i.e.enantiopure (−)-menthone [Flack parameter = 0.05 (5)].

scholarly journals Redetermination of 2-methyl-4-nitropyridineN-oxide

2014 ◽  
Vol 70 (4) ◽  
pp. o426-o427
Author(s):  
Max Peukert ◽  
Wilhelm Seichter ◽  
Edwin Weber
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Mirror Plane ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Compound C ◽  
Planar Conformation

An improved crystal structure of the title compound, C6H6N2O3, is reported. The structure, previously solved [Liet al.(1987).Jiegou Huaxue (Chin. J. Struct. Chem.),6, 20–24] in the orthorhombic space groupPca21and refined toR= 0.067, has been solved in the orthorhombic space groupPbcmwith data of enhanced quality, giving an improved structure (R= 0.0485). The molecule adopts a planar conformation with all atoms lying on a mirror plane. The crystal structure is composed of molecular sheets extending parallel to theabplane and connectedviaC—H...O contacts involving ring H atoms and O atoms of theN-oxide and nitro groups, while van der Waals forces consolidate the stacking of the layers.

scholarly journals Structural and theoretical studies of 4-chloro-2-methyl-6-oxo-3,6-dideuteropyrimidin-1-ium chloride (d 6)

2021 ◽  
Vol 77 (4) ◽  
pp. 390-395
Author(s):  
Ray J. Butcher ◽  
Andrew P. Purdy ◽  
Sean A. Fischer ◽  
Daniel Gunlycke
Keyword(s):  
Oxygen Atom ◽  
Title Compound ◽  
Theoretical Calculations ◽  
Chloride Anion ◽  
Monoclinic Space Group ◽  
Theoretical Studies ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Compound C ◽  
Graph Set

The title compound, C5D6ClN2O+·Cl−, crystallizes in the orthorhombic space group, Pbcm, and consists of a 4-chloro-2-methyl-6-oxo-3,6-dihydropyrimidin-1-ium cation and a chloride anion where both moieties lie on a crystallographic mirror. The cation is disordered and was refined as two equivalent forms with occupancies of 0.750 (4)/0.250 (4), while the chloride anion is triply disordered with occupancies of 0.774 (12), 0.12 (2), and 0.11 (2). Unusually, the bond angles around the C=O unit range from 127.2 (6) to 115.2 (3)° and similar angles have been found in other structures containing a 6-oxo-3,6-dihydropyrimidin-1-ium cation, including the monclinic polymorph of the title compound, which crystallizes in the monoclinic space group P21/c [Kawai et al. (1973). Cryst. Struct. Comm. 2, 663–666]. The cations and anions pack into sheets in the ab plane linked by N—H...Cl hydrogen bonds as well as C—H...O and Cl...O interactions. In graph-set notation, these form R 3 3(11) and R 3 2(9) rings. Theoretical calculations seem to indicate that the reason for the unusual angles at the sp 2 C is the electrostatic interaction between the oxygen atom and the adjacent N—H hydrogen.

scholarly journals Crystal structure of N,N-diisopropyl-4-methylbenzenesulfonamide

2020 ◽  
Vol 76 (7) ◽  
pp. 1018-1021
Author(s):  
Brock A. Stenfors ◽  
Richard J. Staples ◽  
Shannon M. Biros ◽  
Felix N. Ngassa
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Functional Group ◽  
Asymmetric Unit ◽  
Isopropyl Group ◽  
Hydrogen Atoms ◽  
Bond Lengths ◽  
Compound C

The synthesis of the title compound, C13H21NO2S, is reported here along with its crystal structure. This compound crystallizes with two molecules in the asymmetric unit. The sulfonamide functional group of this structure features S=O bond lengths ranging from 1.433 (3) to 1.439 (3) Å, S—C bond lengths of 1.777 (3) and 1.773 (4) Å, and S—N bond lengths of 1.622 (3) and 1.624 (3) Å. When viewing the molecules down the S—N bond, the isopropyl groups are gauche to the aromatic ring. On each molecule, two methyl hydrogen atoms of one isopropyl group are engaged in intramolecular C—H...O hydrogen bonds with a nearby sulfonamide oxygen atom. Intermolecular C—H...O hydrogen bonds and C—H...π interactions link molecules of the title compound in the solid state.

scholarly journals 2′-Methylpyrazolo[4′,3′:16,17]androst-5-en-3β-ol

2009 ◽  
Vol 65 (6) ◽  
pp. o1436-o1436
Author(s):  
Hu-ling Zheng ◽  
Peng Xia ◽  
Ying Chen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Pyrazole Ring ◽  
Chair Conformation ◽  
Envelope Conformation ◽  
Compound C ◽  
The Absolute ◽  
Absolute Structure

In the title compound, C21H30N2O, there are five fused rings. TheAandCrings adopt chair conformations, ringBadopts an 8β,9α-half-chair conformation and ringDadopts a 14α-envelope conformation. The pyrazole ring is planar. Intermolecular O—H...N hydrogen bonds [H...N = 1.88 (5) Å] help to stabilize the crystal structure. The absolute structure was deduced from those of the starting materials.

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