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Crystal structure of 2-(3-nitro-phen-yl)-1,3-di-thiane.

ABSTRACT: In the title compound, C10H11NO2S2, the 1,3-di-thiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the remaining four atoms. The nitro-benzene substituent occupies an equatorial position and forms a dihedral angle of 88.28?(5)° with the least-squares plane through the 1,3-di-thiane ring. The nitro group is twisted out of the plane of the benzene ring to which it is connected, forming a dihedral angle of 10.12?(3)°. In the crystal, mol-ecules aggregate into supra-molecular zigzag chains (glide symmetry along the c axis) via nitro-benzene N-O?? [N-O?Cg(benzene) = 3.4279?(18)?Å and angle at O = 93.95?(11)°] inter-actions. The chains pack with no specific inter-molecular inter-actions between them.

SUBMITTER: Caracelli I

PROVIDER: S-EPMC4350730 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of 2-(3-nitro-phen-yl)-1,3-di-thiane.

Caracelli Ignez I Zukerman-Schpector Julio J Stefani Hélio A HA Gozhina Olga O Tiekink Edward R T ER

Acta crystallographica. Section E, Crystallographic communications 20150213 Pt 3

In the title compound, C10H11NO2S2, the 1,3-di-thiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the remaining four atoms. The nitro-benzene substituent occupies an equatorial position and forms a dihedral angle of 88.28 (5)° with the least-squares plane through the 1,3-di-thiane ring. The nitro group is twisted out of the plane of the benzene ring to which it is connected, forming a dihedral angle of 10.12 (3)°. In the crystal, mol-ecules aggregate into su ...[more]

PMID: 25844237

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Crystal structure of 2-nitro-N-(2-nitro-phen-yl)benzamide.

Project description:In the title compound, C13H9N3O5, the mean plane of the non-H atoms of the central amide fragment C-N-C(=O)-C [r.m.s. deviation = 0.0442 Å] forms dihedral angles of 71.76 (6) and 24.29 (10)° with the C-bonded and N-bonded benzene rings, respectively. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds forming C(4) chains along [100]. Weak C-H⋯O contacts link the mol-ecules into (100) sheets containing edge-fused R 4 (4)(30) rings. Together, the N-H⋯O and C-H⋯O hydrogen bonds generate a three-dimensional network.

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Project description:The title compound, C(27)H(27)N(7)O(6), a Schiff base, was synthesized by the reaction of triethyl-enetetra-mine with 3-nitro-benzealdehyde. There are two independent mol-ecules in the asymmetric unit. The central aromatic ring in one mol-ecule makes dihedral angles of 23.99?(7) and 20.06?(6)° with the two terminal rings; for the second mol-ecule, these angles are 26.14?(6) and 24.64?(6)°.

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Crystal structures of 2-(4-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one and 2-(2-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one.

Project description:The crystal structures are reported of the isomeric compounds 2-(4-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one, (I), and 2-(2-nitro-phen-yl)-3-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one, (II), both C20H14N2O3S, being the para-nitro and ortho-nitro forms, respectively, the meta-form of which is known [Yennawar et al. (2013). Acta Cryst. E69, o1679]. The six-membered thia-zone ring fused with a benzene ring displays a screw-boat conformation with a total puckering amplitude of 0.627 (1) Å in (I), and a near screw-boat conformation with a total puckering amplitude of 0.600 (1) Å in (II). The dihedral angles between the planes of the substituent nitrophenyl and phenyl and rings with the benzene ring of the parent benzo-thia-zone moiety are 75.93 (5) and 82.61 (5)° [in (I)], and 76.79 (6) and 71.66 (6)° [in (II)]. Weak inter-molecular C-H⋯O hydrogen-bonding inter-actions between aromatic H-atom donors and both a nitro-O atom and a thia-zone O-atom acceptor in (I) and a thia-zone O atom in (II) are present, forming in (I) a centrosymmetric 22-membered cyclic dimer which is extended through a similar inversion-related 14-membered cyclic hydrogen-bonding association into a zigzag chain structure extending along c. In (II), a single inter-molecular C-H⋯O hydrogen bond gives a chain structure extending along b. In addition, weak C-H⋯π inter-actions are present in both structures [minimum C⋯ring-centroid separations = 3.630 (2) and 3.581 (2) Å, respectively].

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