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Redetermination of 1,4-dimethoxy-benzene.

ABSTRACT: The structure of the centrosymmetric title compound, C(8)H(10)O(2), originally determined by Goodwin et al. [Acta Cryst.(1950), 3, 279-284], has been redetermined to modern standards of precision to aid in its use as a model compound for (13)C chemical-shift tensor measurements in single-crystal NMR studies. In the crystal structure, a C-H?O inter-action helps to establish the packing.

SUBMITTER: Iuliucci R

PROVIDER: S-EPMC2968136 | biostudies-other | 2009 Jan

REPOSITORIES: biostudies-other

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Redetermination of 1,4-dimethoxy-benzene.

Iuliucci Robbie R Hoop Cody L CL Arif Atta M AM Harper James K JK Pugmire Ronald J RJ Grant David M DM

Acta crystallographica. Section E, Structure reports online 20090108 Pt 2

The structure of the centrosymmetric title compound, C(8)H(10)O(2), originally determined by Goodwin et al. [Acta Cryst.(1950), 3, 279-284], has been redetermined to modern standards of precision to aid in its use as a model compound for (13)C chemical-shift tensor measurements in single-crystal NMR studies. In the crystal structure, a C-H⋯O inter-action helps to establish the packing. ...[more]

PMID: 21581867

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1,4-Bis[(2,6-dimethoxy-phen-yl)ethyn-yl]benzene.

Project description:The title compound, C(26)H(22)O(4), is a derivative of 1,4-bis-(phenyl-ethyn-yl)benzene substituted by four meth-oxy groups at the terminal benzene rings. The asymmetric unit consists of two half-molecules; one centrosymmetric molecule is planar but the other is non-planar, with dihedral angles of 67.7 (1)° between the central benzene ring and the terminal benzene rings. In the crystal structure, mol-ecules form a zigzag mol-ecular network due to π-π [the inter-planar and centroid-centroid distances between the benzene rings are 3.50 (1) and 3.57 (1) Å, respectively] and C-H⋯π inter-actions (2.75 Å). Introduction of the four meth-oxy groups results in the supra-molecular architecture.

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Project description:Crystals of the title compound, C(8)H(9)IO(2), were obtained from a dimethyl sulfoxide solution of 2,6-dimethoxy-benzoic acid and iodo-benzene diacetate under a nitro-gen atmosphere at 353?K. In the crystal structure, mol-ecules are linked by weak C-H?? inter-actions, generating inter-penetrating one-dimensional chains of perpendicularly oriented mol-ecules extending along [011] and [01]. Chains are also formed through non-bonding C-I?? contacts extending in the same directions, projecting a zigzag motif in view down [100]. The I?Cg distance is 3.695?(2)?Å and the C-I?Cg angle is 164.17?(14)°. The mol-ecular symmetry m coincides with the mirror plane of the space group Cmc2(1), resulting in a half-mol-ecule in the asymmetric unit (Z' = ½).

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Project description:The crystal structure of the title compound, C(9)H(10)O(4), was first reported by Swaminathan, Vimala & Lotter [Acta Cryst. (1976), B32, 1897-1900]. It has been re-examined, improving the precision of the derived geometric parameters. The asymmetric unit comprises a non-planar independent mol-ecule, as the meth-oxy substituents force the carb-oxy group to be twisted away from the plane of the aromatic ring by 56.12?(9)°. Due to the anti-planar conformation adopted by the OH group, the mol-ecular components do not form the conventional dimeric units, but are associated in the crystal in chains stabilized by linear O-H?O hydrogen bonds, involving the OH groups and the carbonyl O atoms, which form C(3) motifs.

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1-Bromo-2-chloro-4,5-dimethoxy-benzene.

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1-Bromo-4-chloro-2,5-dimethoxy-benzene.

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1,2-Bis(bromo-meth-yl)-4,5-dimethoxy-benzene.

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Project description:A redetermination of the crystal structure of the title compound, C(6)H(16)N(2) (2+)·2Cl(-), was undertaken. All atomic coordinates including those of the H atoms were refined freely. The cation is located on a centre of symmetry. Important for the crystal structure are wavy hydrogen-bonded layers that are formed by ammonium groups and chloride anions, giving hydrogen-bonded rings.

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N-(2,5-Dimethoxy-phen-yl)-4-nitro-benzene-sulfonamide.

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