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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.


The mol­ecular structures of compounds (I), (II) and (III) determined at 93, 290 and 93 K, respectively, with the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. O—H⋯N hydrogen bonds are indicated by dashed lines [symmetry code for (I): (ii) −x, −y + 2, −z].
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fig1: The mol­ecular structures of compounds (I), (II) and (III) determined at 93, 290 and 93 K, respectively, with the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. O—H⋯N hydrogen bonds are indicated by dashed lines [symmetry code for (I): (ii) −x, −y + 2, −z].

Mentions: The mol­ecular structures of (I), (II) and (III) are shown in Fig. 1 ▸. The asymmetric unit of (I) consists of one 4-eth­oxy­benzoic acid mol­ecule and one half-mol­ecule of 1,2-bis(pyridin-4-yl)ethane which lies on an inversion centre. The two acid mol­ecules and the base mol­ecule are held together via O—H⋯N hydrogen bonds (Table 1 ▸) to afford a centrosymmetric linear 2:1 unit. The hydrogen-bonded asymmetric unit is approximately planar with dihedral angles of 9.40 (11), 4.38 (11) and 2.76 (9)°, respectively, between the N1/C10–C14 and O1/C7/O2 planes, the O1/C7/O2 and C1–C6 planes, and the C1–C6 and O3/C8/C9 planes.


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)

The mol­ecular structures of compounds (I), (II) and (III) determined at 93, 290 and 93 K, respectively, with the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. O—H⋯N hydrogen bonds are indicated by dashed lines [symmetry code for (I): (ii) −x, −y + 2, −z].
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig1: The mol­ecular structures of compounds (I), (II) and (III) determined at 93, 290 and 93 K, respectively, with the atom labelling. Displacement ellipsoids are drawn at the 50% probability level. O—H⋯N hydrogen bonds are indicated by dashed lines [symmetry code for (I): (ii) −x, −y + 2, −z].
Mentions: The mol­ecular structures of (I), (II) and (III) are shown in Fig. 1 ▸. The asymmetric unit of (I) consists of one 4-eth­oxy­benzoic acid mol­ecule and one half-mol­ecule of 1,2-bis(pyridin-4-yl)ethane which lies on an inversion centre. The two acid mol­ecules and the base mol­ecule are held together via O—H⋯N hydrogen bonds (Table 1 ▸) to afford a centrosymmetric linear 2:1 unit. The hydrogen-bonded asymmetric unit is approximately planar with dihedral angles of 9.40 (11), 4.38 (11) and 2.76 (9)°, respectively, between the N1/C10–C14 and O1/C7/O2 planes, the O1/C7/O2 and C1–C6 planes, and the C1–C6 and O3/C8/C9 planes.

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.