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Crystal structures of three co-crystals of 1,2-bis-(pyridin-4-yl)ethane with 4-alk-oxy-benzoic acids: 4-eth-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1), 4-n-propoxybenzoic acid-1,2-bis(pyridin-4-yl)ethane (2/1) and 4-n-but-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1).

Tabuchi Y, Gotoh K, Ishida H - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: In (II) and (III), the asymmetric units each comprise two crystallographically independent 4-alk-oxy-benzoic acid mol-ecules and one 1,2-bis-(pyridin-4-yl)ethane mol-ecule.Similar to the structure of 2:1 unit of (I), the units of (II) and (III) adopt nearly pseudo-inversion symmetry.The 2:1 units of (I), (II) and (III) are linked via C-H⋯O hydrogen bonds, forming tape structures.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Faculty of Science, Okayama University, Okayama 700-8530, Japan.

ABSTRACT
The crystal structures of three hydrogen-bonded co-crystals of 4-alk-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1), namely, 2C9H10O3·C12H12N2, (I), 2C10H12O3·C12H12N2, (II), and 2C11H14O3·C12H12N2, (III), have been determined at 93, 290 and 93 K, respectively. In (I), the asymmetric unit consists of one 4-eth-oxy-benzoic acid mol-ecule and one half-mol-ecule of 1,2-bis-(pyridin-4-yl)ethane, which lies on an inversion centre. In (II) and (III), the asymmetric units each comprise two crystallographically independent 4-alk-oxy-benzoic acid mol-ecules and one 1,2-bis-(pyridin-4-yl)ethane mol-ecule. In each crystal, the two components are linked by O-H⋯N hydrogen bonds, forming a linear hydrogen-bonded 2:1unit of the acid and the base. Similar to the structure of 2:1 unit of (I), the units of (II) and (III) adopt nearly pseudo-inversion symmetry. The 2:1 units of (I), (II) and (III) are linked via C-H⋯O hydrogen bonds, forming tape structures.

No MeSH data available.


A partial packing diagram of compound (III), showing the tape structure formed by C—H⋯O inter­actions. H atoms not involved in C—H⋯O and O—H⋯N hydrogen bonds (dashed lines) have been omitted [symmetry codes: (i) x, y, z − 1; (iv) x, y, z + 1].
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fig5: A partial packing diagram of compound (III), showing the tape structure formed by C—H⋯O inter­actions. H atoms not involved in C—H⋯O and O—H⋯N hydrogen bonds (dashed lines) have been omitted [symmetry codes: (i) x, y, z − 1; (iv) x, y, z + 1].

Mentions: In the crystal of (II) and (III), the 2:1 units are linked by C—H⋯O inter­actions (Tables 2 ▸ and 3 ▸), forming tape structures along [310] (Fig. 4 ▸) and [001] (Fig. 5 ▸), respectively. Between the tapes in (II), a weak π–π inter­action is observed. The centroid–centroid distance between the C11–C16 benzene ring and the N2/C26–C30(x + 1, y, z) pyridine ring is 3.7115 (18) Å. On the other hand, between the tapes in (III) C—H⋯π inter­actions are observed (Table 3 ▸). Although the 2:1 units of the three compounds are arranged in the crystals with their long axes parallel to each other, the distinct layer structure leading to a smectic structure, as observed in 4-n-but­oxy­benzoic acid–4,4′-bipyridyl (2/1) (Tabuchi et al., 2015 ▸), is not observed.


Crystal structures of three co-crystals of 1,2-bis-(pyridin-4-yl)ethane with 4-alk-oxy-benzoic acids: 4-eth-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1), 4-n-propoxybenzoic acid-1,2-bis(pyridin-4-yl)ethane (2/1) and 4-n-but-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1).

Tabuchi Y, Gotoh K, Ishida H - Acta Crystallogr E Crystallogr Commun (2015)

A partial packing diagram of compound (III), showing the tape structure formed by C—H⋯O inter­actions. H atoms not involved in C—H⋯O and O—H⋯N hydrogen bonds (dashed lines) have been omitted [symmetry codes: (i) x, y, z − 1; (iv) x, y, z + 1].
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4645034&req=5

fig5: A partial packing diagram of compound (III), showing the tape structure formed by C—H⋯O inter­actions. H atoms not involved in C—H⋯O and O—H⋯N hydrogen bonds (dashed lines) have been omitted [symmetry codes: (i) x, y, z − 1; (iv) x, y, z + 1].
Mentions: In the crystal of (II) and (III), the 2:1 units are linked by C—H⋯O inter­actions (Tables 2 ▸ and 3 ▸), forming tape structures along [310] (Fig. 4 ▸) and [001] (Fig. 5 ▸), respectively. Between the tapes in (II), a weak π–π inter­action is observed. The centroid–centroid distance between the C11–C16 benzene ring and the N2/C26–C30(x + 1, y, z) pyridine ring is 3.7115 (18) Å. On the other hand, between the tapes in (III) C—H⋯π inter­actions are observed (Table 3 ▸). Although the 2:1 units of the three compounds are arranged in the crystals with their long axes parallel to each other, the distinct layer structure leading to a smectic structure, as observed in 4-n-but­oxy­benzoic acid–4,4′-bipyridyl (2/1) (Tabuchi et al., 2015 ▸), is not observed.

Bottom Line: In (II) and (III), the asymmetric units each comprise two crystallographically independent 4-alk-oxy-benzoic acid mol-ecules and one 1,2-bis-(pyridin-4-yl)ethane mol-ecule.Similar to the structure of 2:1 unit of (I), the units of (II) and (III) adopt nearly pseudo-inversion symmetry.The 2:1 units of (I), (II) and (III) are linked via C-H⋯O hydrogen bonds, forming tape structures.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Faculty of Science, Okayama University, Okayama 700-8530, Japan.

ABSTRACT
The crystal structures of three hydrogen-bonded co-crystals of 4-alk-oxy-benzoic acid-1,2-bis-(pyridin-4-yl)ethane (2/1), namely, 2C9H10O3·C12H12N2, (I), 2C10H12O3·C12H12N2, (II), and 2C11H14O3·C12H12N2, (III), have been determined at 93, 290 and 93 K, respectively. In (I), the asymmetric unit consists of one 4-eth-oxy-benzoic acid mol-ecule and one half-mol-ecule of 1,2-bis-(pyridin-4-yl)ethane, which lies on an inversion centre. In (II) and (III), the asymmetric units each comprise two crystallographically independent 4-alk-oxy-benzoic acid mol-ecules and one 1,2-bis-(pyridin-4-yl)ethane mol-ecule. In each crystal, the two components are linked by O-H⋯N hydrogen bonds, forming a linear hydrogen-bonded 2:1unit of the acid and the base. Similar to the structure of 2:1 unit of (I), the units of (II) and (III) adopt nearly pseudo-inversion symmetry. The 2:1 units of (I), (II) and (III) are linked via C-H⋯O hydrogen bonds, forming tape structures.

No MeSH data available.