Publisher: IUCr   (Total: 10 journals)   [Sort alphabetically]

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Acta Crystallographica Section A: Foundations and Advances     Hybrid Journal   (Followers: 8, SJR: 5.99, CiteScore: 13)
Acta Crystallographica Section C: Structural Chemistry     Hybrid Journal   (Followers: 8, SJR: 0.834, CiteScore: 3)
Acta Crystallographica Section F: Structural Biology Communications     Hybrid Journal   (Followers: 8, SJR: 0.592, CiteScore: 1)
J. of Applied Crystallography     Hybrid Journal   (Followers: 7, SJR: 1.635, CiteScore: 3)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials     Hybrid Journal   (Followers: 6, SJR: 1.654, CiteScore: 5)
Acta Crystallographica Section D : Biological Crystallography     Hybrid Journal   (Followers: 5)
Acta Crystallographica Section E : Crystallographic Communications     Open Access   (Followers: 3, SJR: 0.153, CiteScore: 0)
J. of Synchrotron Radiation     Open Access   (Followers: 3, SJR: 1.65, CiteScore: 3)
IUCrData     Open Access   (Followers: 1)
IUCrJ     Open Access   (SJR: 3.212, CiteScore: 5)
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Acta Crystallographica Section E : Crystallographic Communications
Journal Prestige (SJR): 0.153
Number of Followers: 3  

  This is an Open Access Journal Open Access journal
ISSN (Print) 2056-9890
Published by IUCr Homepage  [10 journals]
  • Structural determination of oleanane-28,13β-olide and
           taraxerane-28,14β-olide fluorolactonization products from the reaction of
           oleanolic acid with SelectfluorTM

    • Authors: Eadsforth; M.A., Kong, L., Whitehead, G., Vitórica-Yrezábal, I. J., O'Keefe, R.T., Bryce, R.A., Whitehead, R.C.
      Abstract: The X-ray crystal structure data of 12-α-fluoro-3β-hydroxyolean-28,13β-olide methanol hemisolvate, 2C30H47FO3·CH3OH, (1), and 12-α-fluoro-3β-hydroxytaraxer-28,14β-olide methanol hemisolvate, 2C30H47FO3·CH3OH, (2), are described. The fluorolactonization of oleanolic acid using SelectfluorTM yielded a mixture of the six-membered δ-lactone (1) and the unusual seven-membered γ-lactone (2) following a 1,2-shift of methyl C-27 from C-14 to C-13.
      Keywords: crystal structure; oleanolic acid; fluorolactone; selectfluor; taraxerane; oleanane; triterpenoids; lactone
      Citation: urn:issn:2056-9890
      PubDate: 2024-07-15
      DOI: 10.1107/S2056989024006480
      Issue No: Vol. 80, No. 8 (2024)
       
  • Crystal and molecular structure of 2-methyl-1,4-phenylene
           bis(3,5-dibromobenzoate)

    • Authors: Weeks; N.J., Lauer, M.K., Balaich, G.J., Iacono, S.T.
      Abstract: The aryl diester compound, 2-methyl-1,4-phenylene bis(3,5-dibromobenzoate), C21H12Br4O4, was synthesized by esterification of methyl hydroquinone with 3,5-dibromobenzoic acid. A crystalline sample was obtained by cooling a sample of the melt (m.p. = 502 K/DSC) to room temperature. The molecular structure consists of a central benzene ring with anti-3,5-dibromobenzoate groups symmetrically attached at the 1 and 4 positions and a methyl group attached at the 2 position of the central ring. In the crystal structure (space group P\overline{1}), molecules of the title aryl diester are located on inversion centers imposing disorder of the methyl group and H atom across the central benzene ring. The crystal structure is consolidated by a network of C—H...Br hydrogen bonds in addition to weaker and offset π–π interactions involving the central benzene rings as well as the rings of the attached 3,5-dibromobenzoate groups.
      Keywords: crystal structure; inverse vulcanization (InV); RASP; Steglich esterification; dithiocarbamate (DTC) catalyst
      Citation: urn:issn:2056-9890
      PubDate: 2024-07-15
      DOI: 10.1107/S2056989024006820
      Issue No: Vol. 80, No. 8 (2024)
       
  • Crystal structure of
           

    • Authors: Vashchenko; O.V., Khomenko, D.M., Doroshchuk, R.O., Stoica, A.-C., Vassilyeva, O.Y., Lampeka, R.D.
      Abstract: In the title complex, [U(C10H7N3O3)O2(CH3OH)]n, the UVI cation has a typical pentagonal–bipyramidal environment with the equatorial plane defined by one N and two O atoms of one doubly deprotonated 2-[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]acetic acid ligand, a carboxylate O atom of the symmetry-related ligand and the O atom of the methanol molecule [U—N/Oeq 2.256 (4)–2.504 (5) Å]. The axial positions are occupied by two oxide O atoms. The equatorial atoms are almost coplanar, with the largest deviation from the mean plane being 0.121 Å for one of the O atoms. The benzene and triazole rings of the tetradentate chelating–bridging ligand are twisted by approximately 21.6 (2)° with respect to each other. The carboxylate group of the ligand bridges two uranyl cations, forming a neutral zigzag chain reinforced by a strong O—H...O hydrogen bond. In the crystal, adjacent chains are linked into two-dimensional sheets parallel to the ac plane by C/N—H...N/O hydrogen bonding and π–π interactions. Further weak C—H...O contacts consolidate the three-dimensional supramolecular architecture. In the solid state, the compound shows a broad medium intensity LMCT transition centred around 463 nm, which is responsible for its red colour.
      Keywords: crystal structure; uranyl ion; 1,2,4-triazole; acetate group; hydrogen bonding; LMCT transition
      Citation: urn:issn:2056-9890
      PubDate: 2024-07-12
      DOI: 10.1107/S2056989024006637
      Issue No: Vol. 80, No. 8 (2024)
       
  • Rerefinement of the crystal structure of BiF5

    • Authors: Wassermann; T.B., Kraus, F.
      Abstract: The crystal structure of bismuth pentafluoride, BiF5, was rerefined from single-crystal data. BiF5 crystallizes in the α-UF5 structure type in the form of colorless needles. In comparison with the previously reported crystal-structure model [Hebecker (1971). Z. Anorg. Allg. Chem. 384, 111–114], the lattice parameters and fractional atomic coordinates were determined to much higher precision and all atoms were refined anisotropically, leading to a significantly improved structure model. The Bi atom (site symmetry 4/m..) is surrounded by six F atoms in a distorted octahedral coordination environment. The [BiF6] octahedra are corner-linked to form infinite straight chains extending parallel to [001]. Density functional theory (DFT) calculations at the PBE0/TZVP level of theory were performed on the crystal structure of BiF5 to calculate its IR and Raman spectra. These are compared with experimental data.
      Keywords: crystal structure; redetermination; bismuth(V) fluoride
      Citation: urn:issn:2056-9890
      PubDate: 2024-07-09
      DOI: 10.1107/S2056989024005759
      Issue No: Vol. 80, No. 8 (2024)
       
  • Crystal structures of four thioglycosides involving carbamimidothioate
           groups

    • Authors: Abu-Zaied; M.A., Nawwar, G.A., Elgemeie, G.H., Jones, P.G.
      Abstract: The compounds 2′,3′,4′,6′-tetra-O-acetyl-β-d-glucopyranosyl N′-cyano-N-phenylcarbamimidothioate (C22H25N3O9S, 5a), 2′,3′,4′,6′-tetra-O-acetyl-β-d-galactopyranosyl N′-cyano-N-phenylcarbamimidothioate, (C22H25N3O9S, 5b), 2′,3′,4′,6′-tetra-O-acetyl-β-d-galactopyranosyl N′-cyano-N-methylcarbamimidothioate (C17H23N3O9S, 5c), and 2′,3′,4′,6′-tetra-O-acetyl-β-d-galactopyranosyl N′-cyano-N-p-tolylcarbamimidothioate (C23H27N3O9S, 5d) all crystallize in P212121 with Z = 4. For all four structures, the configuration across the central (formal) C=N(CN) double bond of the carbamimidothioate group is Z. The torsion angles C5—O1—C1—S (standard sugar numbering) are all close to 180°, confirming the β position of the substituent. Compound 5b involves an intramolecular hydrogen bond N—H...O1; in 5c this contact is the weaker branch of a three-centre interaction, whereas in 5a and 5d the H...O distances are much longer and do not represent significant interactions. The C—N bond lengths at the central carbon atom of the carbamimidothioate group are almost equal. All C—O—C=O torsion angles of the acetyl groups correspond to a synperiplanar geometry, but otherwise all four molecules display a high degree of conformational flexibility, with many widely differing torsion angles for equivalent groups. In the crystal packing, 5a, 5c and 5d form layer structures involving the classical hydrogen bond N—H...Ncyano and a variety of ‘weak’ hydrogen bonds C—H...O or C—H...S. The packing of 5b is almost featureless and involves a large number of borderline ‘weak’ hydrogen bonds. In an appendix, a potted history of wavelength preferences for structure determination is presented and it is recommended that, even for small organic crystals in non-centrosymmetric space groups, the use of Mo radiation should be considered.
      Keywords: crystal structure; glucose; galactose; carbamimidothioate; hydrogen bonds
      Citation: urn:issn:2056-9890
      PubDate: 2024-07-09
      DOI: 10.1107/S2056989024006455
      Issue No: Vol. 80, No. 8 (2024)
       
  • Crystal structure of the 1:1 co-crystal 4-(dimethylamino)pyridin-1-ium
           8-hydroxyquinoline-5-sulfonate–N,N-dimethylpyridin-4-amine

    • Authors: Isobe; M., Kashiwagi, Y., Kubono, K.
      Abstract: The asymmetric unit of the title compound is composed of two independent ion pairs of 4-(dimethylamino)pyridin-1-ium 8-hydroxyquinoline-5-sulfonate (HDMAP+·HqSA−, C7H11N2+·C9H6NO4S−) and neutral N,N-dimethylpyridin-4-amine molecules (DMAP, C7H10N2), co-crystallized as a 1:1:1 HDMAP+:HqSA−:DMAP adduct in the monoclinic system, space group Pc. The compound has a layered structure, including cation layers of HDMAP+ with DMAP and anion layers of HqSA− in the crystal. In the cation layer, there are intermolecular N—H...N hydrogen bonds between the protonated HDMAP+ molecule and the neutral DMAP molecule. In the anion layer, each HqSA− is surrounded by other six HqSA−, where the planar network structure is formed by intermolecular O—H...O and C—H...O hydrogen bonds. The cation and anion layers are linked by intermolecular C—H...O hydrogen bonds and C—H...π interactions.
      Keywords: crystal structure; co-crystal; quinolin-8-ol sulfonate; DMAP; N—H...N interactions
      Citation: urn:issn:2056-9890
      PubDate: 2024-07-09
      DOI: 10.1107/S205698902400642X
      Issue No: Vol. 80, No. 8 (2024)
       
  • The crystal structure determination and Hirshfeld surface analysis of
           N-acetyl-N-3-methoxyphenyl and N-phenylsulfonyl-N-(2,5-dimethoxyphenyl)
           derivatives of [1-(phenylsulfonyl)-1H-indol-2-yl]methanamine

    • Authors: Madhan; S., NizamMohideen, M., Pavunkumar, V., MohanaKrishnan, A.K.
      Abstract: Two new [1-(phenylsulfonyl)-1H-indol-2-yl]methanamine derivatives, namely, N-(3-methoxyphenyl)-N-{[1-(phenylsulfonyl)-1H-indol-2-yl]methyl}acetamide, C24H22N2O4S, (I), and N-(2,5-dimethoxyphenyl)-N-{[1-(phenylsulfonyl)-1H-indol-2-yl]methyl}benzenesulfonamide, C29H26N2O6S2, (II), reveal a nearly orthogonal orientation of their indole ring systems and sulfonyl-bound phenyl rings. The sulfonyl moieties adopt the anti-periplanar conformation. For both compounds, the crystal packing is dominated by C—H...O bonding [C...O = 3.312 (4)–3.788 (8) Å], with the structure of II exhibiting a larger number, but weaker bonds of this type. Slipped π–π interactions of antiparallel indole systems are specific for I, whereas the structure of II delivers two kinds of C—H...π interactions at both axial sides of the indole moiety. These findings agree with the results of Hirshfeld surface analysis. The primary contributions to the surface areas are associated with the contacts involving H atoms. Although II manifests a larger fraction of the O...H/H...O contacts (25.8 versus 22.4%), most of them are relatively distal and agree with the corresponding van der Waals separations.
      Keywords: crystal structure; 1H-indole; acetamide; phenylsulfonamide; hydrogen bonding; Hirshfeld surface analysis
      Citation: urn:issn:2056-9890
      PubDate: 2024-07-09
      DOI: 10.1107/S2056989024006649
      Issue No: Vol. 80, No. 8 (2024)
       
  • Crystal structure of polymeric bis(3-amino-1H-pyrazole)cadmium diiodide

    • Authors: Kuzevanova; I.S., Vynohradov, O.S., Pavlenko, V.A., Malinkin, S.O., Shova, S., Fritsky, I.O., Seredyuk, M.
      Abstract: The reaction of cadmium iodide with 3-aminopyrazole (3-apz) in ethanolic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, catena-poly[[diiodidocadmium(II)]-bis(μ-3-amino-1H-pyrazole)-κ2N2:N3;κ2N3:N2], [CdI2(C3H5N3)2]n or [CdI2(3-apz)2]n. Its asymmetric unit consists of a half of a Cd2+ cation, an iodide anion and a 3-apz molecule. The Cd2+ cations are coordinated by two iodide anions and two 3-apz ligands, generating trans-CdN4I2 octahedra, which are linked into chains by pairs of the bridging ligands. In the crystal, the ligand molecules and iodide anions of neighboring chains are linked through interchain hydrogen bonds into a di-periodic network. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative quantitative contributions of the weak intermolecular contacts.
      Keywords: crystal structure; cadmium complex; coordination polymer; hydrogen bonding
      Citation: urn:issn:2056-9890
      PubDate: 2024-07-05
      DOI: 10.1107/S2056989024006418
      Issue No: Vol. 80, No. 8 (2024)
       
  • Synthesis, structural studies and Hirshfeld surface analysis of
           2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridin-1-ium
           hexakis(nitrato-κ2O,O′)thorate(IV)

    • Authors: Rangarajan; S., Sheokand, S., Blair, V.L., Deacon, G.B., Balakrishna, M.S.
      Abstract: Reaction of thorium(IV) nitrate with 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridine (L) yielded (LH)2[Th(NO3)6] or (C14H13N4)2[Th(NO3)6] (1), instead of the expected mixed-ligand complex [Th(NO3)4L2], which was detected in the mass spectrum of 1. In the structure, the [Th(NO3)6]2− anions display an icosahedral coordination geometry and are connected by LH+ cations through C—H...O hydrogen bonds. The LH+ cations interact via N—H...N hydrogen bonds. Hirshfeld surface analysis indicates that the most important interactions are O...H/H...O hydrogen-bonding interactions, which represent a 55.2% contribution.
      Keywords: crystal structure; thorium complex; triazole framework; Hirshfeld surface analysis
      Citation: urn:issn:2056-9890
      PubDate: 2024-07-05
      DOI: 10.1107/S2056989024006352
      Issue No: Vol. 80, No. 8 (2024)
       
 
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Publisher: IUCr   (Total: 10 journals)   [Sort alphabetically]

Showing 1 - 10 of 10 Journals sorted by number of followers
Acta Crystallographica Section A: Foundations and Advances     Hybrid Journal   (Followers: 8, SJR: 5.99, CiteScore: 13)
Acta Crystallographica Section C: Structural Chemistry     Hybrid Journal   (Followers: 8, SJR: 0.834, CiteScore: 3)
Acta Crystallographica Section F: Structural Biology Communications     Hybrid Journal   (Followers: 8, SJR: 0.592, CiteScore: 1)
J. of Applied Crystallography     Hybrid Journal   (Followers: 7, SJR: 1.635, CiteScore: 3)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials     Hybrid Journal   (Followers: 6, SJR: 1.654, CiteScore: 5)
Acta Crystallographica Section D : Biological Crystallography     Hybrid Journal   (Followers: 5)
Acta Crystallographica Section E : Crystallographic Communications     Open Access   (Followers: 3, SJR: 0.153, CiteScore: 0)
J. of Synchrotron Radiation     Open Access   (Followers: 3, SJR: 1.65, CiteScore: 3)
IUCrData     Open Access   (Followers: 1)
IUCrJ     Open Access   (SJR: 3.212, CiteScore: 5)
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Heriot-Watt University
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