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CRYSTALLOGRAPHIC
COMMUNICATIONS

Volume 78| Part 4

ISSN: 2056-9890

April 2022 issue

Cover illustration: Hybrid organic–inorganic halide salts have long been studied for optoelectronic applications because of their versatile photophysical properties combined with the tunability of their electronic and crystal structures. In particular, research has focused on engineering hybrid halometallate salts with large organic cations to improve air, moisture and thermal stability. Against this background, three new isomorphous 0-D hybrid salts of general formula [L]₂[MCl₄] (L = imidazo[1,5-a]pyridinium-based organic cation, M = Zn, Cd, X = Cl, Br, I), namely, 2-methylimidazo[1,5-a]pyridinium trichloridoiodidozincate(II), 2-methylimidazo[1,5-a]pyridinium dibromidodichloridocadmate(II) and 2-methylimidazo[1,5-a]pyridinium trichloridoiodidocadmate(II), have been synthesized and characterized both structurally and spectroscopically. See Vassilyeva, Buvaylo, Kokozaya & Skelton [Acta Cryst. (2022). E78, 359–364].

research communications

Crystal structure and Hirshfeld surface analysis of dimethyl 3,3′-{[(1E,2E)-ethane-1,2-diylidene]bis(azanylylidene)}bis(4-methylbenzoate)

S. Yeşilbağ, E. B. Çınar, N. Dege, E. Ağar and E. Saif

The title Schiff base compound, synthesized by the condensation reaction of methyl 3-amino-4-methylbenzoat and glyoxal in ethanol, crystallizes in the the monoclinic space group P2₁/n. The molecule is Z-shaped with the C—N—C—C torsion angle being 47.58 (18)°. In the crystal, pairs of molecules are linked via C—H⋯N hydrogen bonds, forming centrosymetric dimers with an $[R_{2}^{2}]$ (8) ring motif; this conectivity leads to the formation of columns running along the a-axis direction.

CCDC reference: 2153984

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Crystal structure of racemic (R/S,E)-2-(4-hydroxyphenyl)-4-(2-phenylhydrazin-1-ylidene)chromane-5,7-diol ethanol monosolvate

H. P. Yennawar and A. Sigmon

The structure of racemic (R/S,E)-2-(4-hydroxyphenyl)-4-(2-phenylhydrazin-1-ylidene)chromane-5,7-diol ethanol monosolvate, has been determined. The packing is assisted by C—H⋯O, O—H⋯O, O—H⋯N and O—H⋯C(π) type hydrogen bonds, and the pyran ring has an envelope pucker.

CCDC reference: 2153764

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Tetranuclear copper(II) complex of 2-hydroxy-N,N′-bis[1-(2-hydroxyphenyl)ethylidene]propane-1,3-diamine

A. S. Diallo, I. E. Thiam, M. Gueye-Ndiaye, M. Dieng, J. Orton, C. Simon and M. Gaye

In the title Schiff base tetranuclear copper(II) complex, two discrete environments are present in the structure: CuNO₄ and CuNO₃. Two copper(II) cations are situated in distorted square-pyramidal environment, while two copper(II) cations are located in a slightly square-planar geometry. One bridging acetate group acting in an η¹:η¹-μ₂-mode connects two copper(II) ions, while another bridging acetate group connects three copper(II) ions in an η¹:-η²–μ₃-mode.

CCDC reference: 2154581

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Crystal structure and Hirshfeld surface analysis of tris(acetohydrazide-κ²N,O)(nitrato-κO)(nitrato-κ²O,O′)terbium(III) nitrate

C. Theppitak, S. Laksee and K. Chainok

The crystal structure and supramolecular interactions of a new terbium(III) complex with an acetohydrazide ligand are reported.

CCDC reference: 2101422

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Organic–inorganic hybrid mixed-halide Zn^II and Cd^II tetrahalometallates with the 2-methylimidazo[1,5-a]pyridinium cation

O. Y. Vassilyeva, E. A. Buvaylo, V. N. Kokozay and B. W. Skelton

The three isomorphous hybrid salts are assembled from discrete 2-methylimidazo[1,5-a]pyridinium cations and Zn^II or Cd^II tetrahalometallate anions that show disorder involving partial substitution of Br by Cl and Cl by I in the [CdBr_2.42Cl_1.58]^2–, [CdCl_3.90I_0.10]^2– and [ZnCl_3.19I_0.81]^2– anions.

CCDC references: 1960270; 1960327; 1960296

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Crystal structure of serotonin

M. Naeem, A. R. Chadeayne, J. A. Golen and D. R. Manke

The crystal structure of the free base of the ubiquitous neurotransmitter serotonin is reported for the first time.

CCDC reference: 2156646

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Crystal structure of 2-(benzo[d]thiazol-2-yl)-3,3-bis(ethylsulfanyl)acrylonitrile

R. A. Azzam, G. H. Elgemeie, R. E. Elsayed, N. M. Gad and P. G. Jones

The double-bond system of the acrylonitrile moiety is significantly non-planar and displays one very wide angle C—C(CN)=C.

CCDC reference: 2156777

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Crystal structure and Hirshfeld surface analysis of 7,7-dimethyl-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-1H-benzo[f]isoindole-1,5(2H)-dione

D. Cheng, X. Gao, J. Huang and X.-Z. Meng

The crystal structure and Hirshfeld surface analysis of 7,7-dimethyl-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-1H-benzo[f]isoindole-1,5(2H)-dione obtained via the reaction of N-allyl-N-phenylacrylamide with 3-iodocyclohex-2-en-1-one using PdCl₂(PPh₃)₂ as a catalyst,, is reported.

CCDC reference: 2155680

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Crystal structure of 1H-imidazole-1-methanol

M. M. Wysocki, G. Puzovic, K. L. Dowell, E. W. Reinheimer and D. L. Gerlach

The crystal structure of methanol imidazole featuring a tri-molecule hydrogen-bonded macrocycle is described.

CCDC reference: 2157074

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Crystal structures of anhydrous and hydrated ceftibuten

M. L. Nisbet, M. Puzan, L. Wojtas, B. Samas and G. P. F. Wood

The crystal structures of anhydrous and hydrated ceftibuten are reported. Both crystallize as zwitterions.

CCDC references: 2154016; 2154015

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Bis(catecholato-κ²O,O′)bis(dimethyl sulfoxide-κO)titanium(IV)

N. Hewage, C. Mastriano, C. Brückner and M. Zeller

Bis(catecholato)bis(DMSO)titanium crystallizes with two crystallographically independent molecules related by pseudo-glide symmetry in a distorted octahedral O₆ donor-atom geometry around titanium.

CCDC reference: 2157170

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Crystal structure of cis-7,8-dihydroxy-5,10,15,20-tetraphenylchlorin and its zinc(II)–ethylenediamine complex

N. Chaudhri, C. Brückner and M. Zeller

Normal mode structural decomposition (NSD) shows the title chlorin compounds to have considerable saddling deformation from planarity.

CCDC references: 2157745; 2157746

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Crystal structure of tetrakis(μ-4-benzyl-4H-1,2,4-triazole-κ²N¹:N²)tetrafluoridodi-μ₂-oxido-dioxidodisilver(I)divanadium(V)

G. A. Senchyk, A. B. Lysenko, E. B. Rusanov and K. V. Domasevitch

The title heterobimetallic silver(I)–vanadium(V) oxide-fluoride compound is built on the {Ag₂(VO₂F₂)₂(tr)₄} secondary building unit supported by 1,2,4-triazole ligands [4-benzyl-(4H-1,2,4-triazol-4-yl)].

CCDC reference: 2151864

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Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dibromo-1-(2-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene

S. T. Çelikesir, M. Akkurt, N. Q. Shikhaliyev, N. A. Mammadova, G. T. Suleymanova, V. N. Khrustalev and A. Bhattarai

The packing of the title compound features C—H⋯O hydrogen bonds, C—F⋯π interactions, aromatic π–π stacking and short Br⋯O contacts.

CCDC reference: 2158375

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Crystal structure and Hirshfeld surface analysis of 2-(2-hydroxyphenyl)quinoline-6-sulfonamide

N. Benarous, N. Moussa Slimane, H. Bougueria, M. Boutebdja and A. Cherouana

The asymmetric unit of 2-(2-hydroxyphenyl)quinoline-6-sulfonamide contains two crystallographically independent molecules. The crystal structure features hydrogen bonding and π–π stacking interactions.

CCDC reference: 2158517

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The channel structure of trithallium pentaantimonate(V), Tl₃Sb₅O₁₄

P. Sicher and B. Stöger

The channel structure of trithallium pentaantimonate(V) Tl₃Sb₅O₁₄ is characterized and compared to the K, Rb and Cs analogues.

CCDC reference: 2158509

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Structural study of bioisosteric derivatives of 5-(1H-indol-3-yl)-benzotriazole and their ability to form chalcogen bonds

M. Mirgaux, T. Scaillet, A. Kozlova, N. Tumanov, R. Frederick, L. Bodart and J. Wouters

Recently, interest in the isosteric replacement of a nitrogen atom to selenium, sulfur or oxygen atoms has been highlighted in the design of potential inhibitors for cancer research. In this context, the structures of 5-(1H-indol-3-yl)-2,1,3-benzotriazole derivatives [5-(1H-indol-3-yl)-2,1,3-benzothiadiazole (bS, C₁₄H₉N₃S) and 5-(1H-indol-3-yl)-2,1,3-benzoxadiazole (bO, C₁₄H₉N₃O)], as well as a synthesis intermediate of the selenated bioisostere [5-[1-(benzensulfonyl)-1H-indol-3-yl]-2,1,3-benzoselenadiazole (p-bSe, C₂₀H₁₃N₃O₂SSe)] were determined using single-crystal X-ray diffraction (SCXRD) analyses.

CCDC references: 2159479; 2159480; 2159481

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Crystal structure, Hirshfeld surface analysis, interaction energy and DFT calculations and energy frameworks of methyl 6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate

Y. Filali Baba, S. Hayani, S. Dalbouha, T. Hökelek, F. Ouazzani Chahdi, J. T. Mague, Y. Kandri Rodi, N. K. Sebbar and E. M. Essassi

In the title compound, the dihydroquinoline moiety is not quite planar and an intramolecular C—H⋯O hydrogen bond helps to establish the rotational orientation of the carboxyl group. In the crystal, sheets of molecules parallel to (10 $[\overline{1}]$ ) are generated by C—H⋯O and C—H⋯Cl hydrogen bonds.

CCDC reference: 2159047

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catena-Poly[[tetrakis(3,5-dimethyl-1H-pyrazole-κN²)copper(II)]-μ₂-sulfato-κ²O:O′]: crystal structure and Hirshfeld surface analysis of a Cu^II coordination polymer

O. S. Vynohradov, A. Dovzhik, V. A. Pavlenko, D. D. Naumova, I. A. Golenya and S. Shova

The title coordination pyrazole-containing coordination polymer, was synthesized using a one-pot reaction of copper powder, anhydrous copper(II) sulfate and 3,5-dimethyl-1H-pyrazole (Hdmpz) in acetonitrile under ambient conditions. The crystal structure is built up from packed parallel polymeric chains, which are stabilized by an extensive hydrogen-bond network, which forms with the participation of bridging sulfate ligands.

CCDC reference: 2158601

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Crystal structure, Hirshfeld surface and computational study of 1-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-3-propanoylthiourea

K. J. Ifeanyieze, B. B. Ayiya, O. C. Okpareke, T. V. Groutso and J. N. Asegbeloyin

In the title compound, the thiourea chromophore is planar to an r.m.s deviation of 0.032 Å with the thiolate sulfur atom being the most deviated. Bifurcated N—H⋯O intramolecular hydrogen bonds result in an S(6) supramolecular synthon. In the crystal, molecules are linked by N—H⋯O intermolecular hydrogen-bonding interactions and stabilized by C—H⋯π and π–π interactions.

CCDC reference: 2161135

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Crystal structure of 2-(2,5-dimethoxyphenyl)benzo[d]thiazole

N. H. Metwally, G. H. Elgemeie and P. G. Jones

The title compound was synthesized efficiently in the solid state by exploiting pepsin catalysis. The ring systems are nearly coplanar. A short intramolecular S⋯O=C contact is observed.

CCDC reference: 2161465

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Crystal structure of N-(1H-indol-2-ylmethylidene)-4-methoxyaniline

M. Taneda, M. Nishi, K. Kubono, Y. Kashiwagi and T. Matsumoto

The molecule of the title compound contains an essentially planar indole ring system and a phenyl ring. In the crystal, the molecules are linked by a weak intermolecular C—H⋯O hydrogen bond and C—H⋯π interactions, forming a two-dimensional network structure.

CCDC reference: 2159620

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Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine

E. V. Nikitina, S. T. Çelikesir, M. Akkurt, S. K. Petkevich, E. A. Akishina, V. N. Khrustalev and S. Mlowe

In the crystal, the molecules are linked by N—H⋯N and C—H⋯N hydrogen bonds, forming double layers parallel to the (001) plane. The layers are connected by van der Waals interactions, generating a three-dimensional supramolecular structure.

CCDC reference: 2162503

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Crystal structure of (E)-3-({6-[2-(4-chlorophenyl)ethenyl]-3-oxo-2,3-dihydropyridazin-4-yl}methyl)pyridin-1-ium chloride dihydrate

S. Daoui, E. B. Çınar, N. Dege, N. Benchat, E. Saif and K. Karrouchi

Three intramolecular hydrogen bonds are observed in the title compound. In the crystal, molecules are connected by C—H⋯Cl and N—H⋯O hydrogen bonds.

CCDC reference: 2161716

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addenda and errata

A cuboidal [Co₄(SO₄)₄] structure supported by β-picoline ligands. Corrigendum

A. M. Park, J. A. Golen and D. R. Manke

Corrigendum to Acta Cryst. (2022), E78, 108–110.

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issue contents

April 2022 issue

research communications

Crystal structure and Hirshfeld surface analysis of dimethyl 3,3′-{[(1E,2E)-ethane-1,2-diylidene]bis(azanylylidene)}bis(4-methylbenzoate)

Crystal structure of racemic (R/S,E)-2-(4-hydroxyphenyl)-4-(2-phenylhydrazin-1-ylidene)chromane-5,7-diol ethanol monosolvate

Tetranuclear copper(II) complex of 2-hydroxy-N,N′-bis[1-(2-hydroxyphenyl)ethylidene]propane-1,3-diamine

Crystal structure and Hirshfeld surface analysis of tris(acetohydrazide-κ²N,O)(nitrato-κO)(nitrato-κ²O,O′)terbium(III) nitrate

Organic–inorganic hybrid mixed-halide Zn^II and Cd^II tetrahalometallates with the 2-methylimidazo[1,5-a]pyridinium cation

Crystal structure of serotonin

Crystal structure of 2-(benzo[d]thiazol-2-yl)-3,3-bis(ethylsulfanyl)acrylonitrile

Crystal structure and Hirshfeld surface analysis of 7,7-dimethyl-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-1H-benzo[f]isoindole-1,5(2H)-dione

Crystal structure of 1H-imidazole-1-methanol

Crystal structures of anhydrous and hydrated ceftibuten

Bis(catecholato-κ²O,O′)bis(dimethyl sulfoxide-κO)titanium(IV)

Crystal structure of cis-7,8-dihydroxy-5,10,15,20-tetraphenylchlorin and its zinc(II)–ethylenediamine complex

Crystal structure of tetrakis(μ-4-benzyl-4H-1,2,4-triazole-κ²N¹:N²)tetrafluoridodi-μ₂-oxido-dioxidodisilver(I)divanadium(V)

Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dibromo-1-(2-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene

Crystal structure and Hirshfeld surface analysis of 2-(2-hydroxyphenyl)quinoline-6-sulfonamide

The channel structure of trithallium pentaantimonate(V), Tl₃Sb₅O₁₄

Structural study of bioisosteric derivatives of 5-(1H-indol-3-yl)-benzotriazole and their ability to form chalcogen bonds

Crystal structure, Hirshfeld surface analysis, interaction energy and DFT calculations and energy frameworks of methyl 6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate

catena-Poly[[tetrakis(3,5-dimethyl-1H-pyrazole-κN²)copper(II)]-μ₂-sulfato-κ²O:O′]: crystal structure and Hirshfeld surface analysis of a Cu^II coordination polymer

Crystal structure, Hirshfeld surface and computational study of 1-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-3-propanoylthiourea

Crystal structure of 2-(2,5-dimethoxyphenyl)benzo[d]thiazole

Crystal structure of N-(1H-indol-2-ylmethylidene)-4-methoxyaniline

Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine

Crystal structure of (E)-3-({6-[2-(4-chlorophenyl)ethenyl]-3-oxo-2,3-dihydropyridazin-4-yl}methyl)pyridin-1-ium chloride dihydrate

addenda and errata

A cuboidal [Co₄(SO₄)₄] structure supported by β-picoline ligands. Corrigendum

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