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5-(Prop-2-yn-1-yl)-5H-dibenzo[b,f]azepine: ortho-rhom-bic polymorph.

ABSTRACT: In the title ortho-rhom-bic polymorph (space group Iba2), C17H13N, the dihedral angle between the benzene rings is 55.99?(10)° and the azepine ring adopts a boat conformation. In the crystal, mol-ecules are linked by C-H?? contacts. The previously-reported polymorph [Yousuf et al. (2012 ?). Acta Cryst. E68, o1101] crystallizes in the monoclinic system (space group P21/c) with two mol-ecules in the asymmetric unit.

SUBMITTER: Abdoh MM

PROVIDER: S-EPMC3588308 | biostudies-other | 2013 Jan

REPOSITORIES: biostudies-other

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5-(Prop-2-yn-yl)-5H-dibenzo[b,f]azepine.

Project description:The asymmetric unit of the title compound, C(17)H(13)N, contains two independent butterfly-shaped mol-ecules. The seven-membered azepine rings both adopt a boat conformation. The dihedral angles between the benzene rings in the two mol-ecules are 46.95?(11) and 52.21?(11)°.

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Project description:In the title compound, C(21)H(18)Si, the coordination geometry around the Si atom is a slightly distorted tetra-hedron with C-Si-C angles in the range 106.05?(11) to 110.58?(10) ° and Si-C bond lengths in the range 1.855?(2) to 1.883?(3)?Å. The alkyne C-C bond length is 1.167?(4)?Å. The dihedral angles between the three phenyl rings are 63.89?(7), 86.38?(7) and 70.51?(8)°. In the crystal, mol-ecules inter-act only by van der Waals forces.

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Project description:In the cation of the title salt, C(20)H(24)NO(+)·C(4)H(3)O(4) (-), the N atom in the dimethyl-ammonium group is protonated. The dihedral angle between the mean planes of the two six-membered rings fused to the cyclo-hepten-5-yl ring is 54.4?(1)°. An intra-molecular O-H?O hydrogen bond occurs in the anion. The crystal packing is stabilized by inter-molecular O-H?O and N-H?(O,O) hydrogen bonds and weak C-H?O inter-actions, forming a two-dimensional network.

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Project description:The title heteroaryl chalcone, C(21)H(14)OS, is a second ortho-rhom-bic polymorph which crystallizes in the space group P2(1)2(1)2(1). The structure was previously reported [Fun et al. (2009 ▶). Acta Cryst. E65, o2168-o2169] in the space group Pna2(1). The bond distances and angles are similar in both structures. In contrast, the overall crystal packing is different from that in the first ortho-rhom-bic Pna2(1) polymorph in which mol-ecules were stacked into columns along the b axis and the thio-phene units of two adjacent columns were stacked in a head to tail fashion. In the present polymorph, mol-ecules are found to dimerize through a weak S⋯S inter-action [3.6513 (7) Å] and these dimers are arranged into sheets parallel to the bc plane. There are no classical hydrogen bonds in the packing which features short C⋯O [3.2832 (2)-3.6251 (9) Å], C⋯S [3.4879 (17)-3.6251 (19) Å] and S⋯O [2.9948 (16) Å] contacts, together with C-H⋯π inter-actions. Similar contacts were found in the other polymorph.

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Project description:In the mol-ecule of the title compound, C(15)H(11)NS, the butterfly angle between the two planes defined by the two wings of the phenothia-zine unit is 33.5?(8)°. The dihedral angles between the two benzene rings and the propynyl group are 85?(4) and 63?(4)°.

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4-(Prop-2-yn-1-yl-oxy)benzaldehyde.

Project description:In the title mol-ecule, C10H8O2, all non-H atoms are essentailly coplanar (r.m.s. deviation = 0.0192?Å), indicating an effective conjugation of the carbonyl group, the benzene ring and the lone pair of the propyn-yloxy O atom. In the crystal, ?-? stacking inter-actions [centroid-centroid distance = 3.5585?(15)?Å] connect mol-ecules into inversion dimers which are linked by Csp-H?O=C hydrogen bonds, forming a ladder-like structure.

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2,4-Bis[(prop-2-yn-yl)-oxy]benzaldehyde.

Project description:In the title compound, C(13)H(10)O(3), two prop-2-yn-yloxy groups are attached to the benzaldehyde ring at positions 2 and 6. The crystal packing features C-H⋯O inter-actions.

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1-(Prop-2-yn-yl)indoline-2,3-dione.

Project description:The structure of the title compound, C11H7NO2, is isotypic to that of its homologue, 1-octylindoline-2,3-dione [Qachchachi et al. (2013 ▶). Acta Cryst. E69, o1801]. The indoline ring and the two carbonyl O atoms are approximately coplanar, the largest deviation from the mean plane being 0.021 (1) Å for one of the O atoms. The mean plane through the fused ring system is nearly perpendicular to the propynyl group, as indicated by the N-C-C-C torsion angle of 77.9 (1)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and π-π inter-actions between benzene rings [inter-centroid distance = 3.5630 (10) Å], forming a three-dimensional structure.

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4,4'-Bis(prop-2-yn-yloxy)biphen-yl.

Project description:The title compound, C(18)H(14)O(2), crystallizes with one half-mol-ecule in the asymmetric unit. The mol-ecule lies on an inversion center, located at the mid-point of the central C-C bond. As a result, the benzene rings are coplanar. No classical hydrogen bonds or stacking inter-actions are observed in the crystal structure.

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