Crystal structure of the supramolecular adduct 2 C70·5 C6H5OH containing hydrogen-bonded rings of phenol

The idea of a structural landscape is based on the fact that a large number of crystal structures can be associated with a particular organic molecule. Taken together, all these structures constitute the landscape. The landscape includes polymorphs, pseudopolymorphs and solvates. Under certain circumstances, it may also include multi-component crystals (or co-crystals) that contain the reference molecule as one of the components. Under still other circumstances, the landscape may include the crystal structures of molecules that are closely related to the reference molecule. The idea of a landscape is to facilitate the understanding of the process of crystallization. It includes all minima that can, in principle, be accessed by the molecule in question as it traverses the path from solution to the crystal. Isonicotinamide is a molecule that is known to form many co-crystals. We report here a 2:1 co-crystal of this amide with 3,5-dinitrobenzoic acid, wherein an unusual N−H⋯N hydrogen-bonded pattern is observed. This crystal structure offers some hints about the recognition processes between molecules that might be implicated during crystallization. Also included is a review of other recent results that illustrate the concept of the structural landscape.

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Absolute configuration determination of theanti-head-to-head photocyclodimer of anthracene-2-carboxylic acid through cocrystallization withL-prolinol

Acta Crystallographica Section C Crystal Structure Communications ◽

10.1107/s0108270113028461 ◽

2013 ◽

Vol 69 (11) ◽

pp. 1411-1413 ◽

Cited By ~ 3

Author(s):

Yuko Kawanami ◽

Hidekazu Tanaka ◽

Jun-ichi Mizoguchi ◽

Nobuko Kanehisa ◽

Gaku Fukuhara ◽

...

Keyword(s):

Crystal Structure ◽

Circular Dichroism ◽

Carboxylic Acid ◽

Absolute Configuration ◽

Void Space ◽

Circular Dichroism Spectra ◽

The Absolute ◽

Circular Dichroïsm ◽

Hydrogen Bonded

The absolute configuration has been established of the enantiopureanti-head-to-head cyclodimer of anthracene-2-carboxylic acid (AC) cocrystallized with L-propinol and dichloromethane [systematic name: (S)-2-(hydroxymethyl)pyrrolidin-1-ium (5R,6S,11R,12S)-8-carboxy-5,6,11,12-tetrahydro-5,12:6,11-bis([1,2]benzeno)dibenzo[a,e][8]annulene-2-carboxylate dichloromethane monosolvate], C5H12NO+·C30H19O4−·CH2Cl2. In the crystal structure, the AC dimer interacts with L-prolinol through a nine-membered hydrogen-bonded ring [R22(9)], while the dichloromethane molecule is incorporated to fill the void space. The absolute configuration determined in this study verifies a recent assignment made by comparing theoreticalversusexperimental circular dichroism spectra.

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A Hydrogen-Bonded Chain Involving both N-H.cntdot..cntdot..cntdot.N and N-H.cntdot..cntdot..cntdot.Co Hydrogen Bonds. Low-Temperature X-ray Crystal Structure of [(NMP)3H2][Co(CO)4]2 (NMP = N-Methylpiperazine)

Organometallics ◽

10.1021/om00017a003 ◽

1994 ◽

Vol 13 (5) ◽

pp. 1545-1547 ◽

Cited By ~ 12

Author(s):

Lee Brammer ◽

Dong Zhao

Keyword(s):

Crystal Structure ◽

Low Temperature ◽

Hydrogen Bonds ◽

X Ray ◽

Hydrogen Bonded

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Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium 4-methylbenzenesulfonate

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989018010368 ◽

2018 ◽

Vol 74 (8) ◽

pp. 1159-1162

Author(s):

Ramalingam Sangeetha ◽

Kasthuri Balasubramani ◽

Kaliyaperumal Thanigaimani ◽

Savaridasson Jose Kavitha

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Intermolecular Interactions ◽

Hirshfeld Surface ◽

Amino Group ◽

Asymmetric Unit ◽

Graph Set ◽

Molecular Salt ◽

Sulfonate Anion ◽

Hydrogen Bonded

In the title molecular salt, C9H10N5 +·C7H7O3S−, the asymmetric unit consists of a 2,4-diamino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methylbenzenesulfonate anion. The cation is protonated at the N atom lying between the amine and phenyl substituents. The protonated N and amino-group N atoms are involved in hydrogen bonding with the sulfonate O atoms through a pair of intermolecular N—H...O hydrogen bonds, giving rise to a hydrogen-bonded cyclic motif with R 2 2(8) graph-set notation. The inversion-related molecules are further linked by four N—H...O intermolecular interactions to produce a complementary DDAA (D = donor, A = acceptor) hydrogen-bonded array, forming R 2 2(8), R 4 2(8) and R 2 2(8) ring motifs. The centrosymmetrically paired cations form R 2 2(8) ring motifs through base-pairing via N—H...N hydrogen bonds. In addition, another R 3 3(10) motif is formed between centrosymetrically paired cations and a sulfonate anion via N—H...O hydrogen bonds. The crystal structure also features weak S=O...π and π–π interactions. Hirshfeld surface and fingerprint plots were employed in order to further study the intermolecular interactions.

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Crystal structure ofcatena-poly[[[bis(pyridine-4-carbothioamide-κN1)cadmium]-di-μ-thiocyanato-κ2N:S;κ2S:N] methanol disolvate]

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989016002632 ◽

2016 ◽

Vol 72 (3) ◽

pp. 370-373 ◽

Cited By ~ 3

Author(s):

Tristan Neumann ◽

Inke Jess ◽

Christian Näther

Keyword(s):

Crystal Structure ◽

Hydrogen Bonds ◽

Title Compound ◽

Methanol Molecule ◽

Donor Group ◽

Asymmetric Unit ◽

Thiocyanate Anion ◽

Anionic Ligands ◽

Hydrogen Bonded

The asymmetric unit of the polymeric title compound, {[Cd(NCS)2(C6H6N2S)]·2CH3OH}n, consists of one cadmium(II) cation that is located on a centre of inversion as well as one thiocyanate anion, one pyridine-4-carbothioamide ligand and one methanol molecule in general positions. The CdIIcations are octahedrally coordinated by the pyridine N atom of two pyridine-4-carbothioamide ligands and by the S and N atoms of four thiocyanate anions and are linked into chains along [010] by pairs of anionic ligands. These chains are further linked into layers extending along (201) by intermolecular N—H...O and O—H...S hydrogen bonds. One of the amino H atoms of the pyridine-4-carbothioamide ligand is hydrogen-bonded to the O atom of a methanol molecule, and a symmetry-related methanol molecule is the donor group to the S atom of another pyridine-4-carbothioamide ligand whereby each of the pyridine-4-carbothioamide ligands forms two pairs of centrosymmetric N—H...S and O—H...S hydrogen bonds. The methanol molecules are equally disordered over two orientations.

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