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Crystal structure of a 1:1 cocrystal of nicotinamide with 2-chloro-5-nitro-benzoic acid.

ABSTRACT: In the title 1:1 cocrystal, C7H4ClNO4·C6H6N2O, nicotinamide (NIC) and 2-chloro-5-nitro-benzoic acid (CNBA) cocrystallize with one mol-ecule each of NIC and CNBA in the asymmetric unit. In this structure, CNBA and NIC form hydrogen bonds through O-H?N, N-H?O and C-H?O inter-actions along with N-H?O dimer hydrogen bonds of NIC. Further additional weak ?-? inter-actions stabilize the mol-ecular assembly of this cocrystal.

SUBMITTER: Bairagi KM

PROVIDER: S-EPMC6829734 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature

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Crystal structure of a 1:1 cocrystal of nicotinamide with 2-chloro-5-nitro-benzoic acid.

Bairagi Keshab M KM Pal Priyanka P Bhandary Subhrajyoti S Venugopala Katharigatta N KN Chopra Deepak D Nayak Susanta K SK

Acta crystallographica. Section E, Crystallographic communications 20191022 Pt 11

In the title 1:1 cocrystal, C7H4ClNO4·C6H6N2O, nicotinamide (NIC) and 2-chloro-5-nitro-benzoic acid (CNBA) cocrystallize with one mol-ecule each of NIC and CNBA in the asymmetric unit. In this structure, CNBA and NIC form hydrogen bonds through O-H⋯N, N-H⋯O and C-H⋯O inter-actions along with N-H⋯O dimer hydrogen bonds of NIC. Further additional weak π-π inter-actions stabilize the mol-ecular assembly of this cocrystal. ...[more]

PMID: 31709095

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Project description:The crystal structures of two erbium(III) complexes with 4-amino-benzoic acid (4-ABAH), namely bis-(?2-4-amino-benzoato-?(2) O:O')bis-[bis(4-amino-benzoato-?(2) O,O')di-aqua-erbium(III)] dihydrate, [Er2(C7H6NO2)6(H2O)4]·2H2O, (I), and 4-chloro-3-nitro-benzoic acid (CLNBAH), namely poly[hexa-kis-(?2-4-chloro-3-nitro-benzoato-?(2) O:O')bis-(dimethyl sulfoxide-?O)dierbium(III)], [Er2(C7H3ClNO4)6(C2H6OS)2] n , (II), have been determined. In the structure of solvatomorphic compound (I), the symmetry-related irregular ErO8 coordination polyhedra in the discrete centrosymmetric dinuclear complex comprise two monodentate water mol-ecules and six carboxyl-ate O-atom donors, four from two bidentate carboxyl-ate O,O'-chelate groups and two from the bis-monodentate O:O'-bridging group of the third 4-ABA anion. The Er-O bond-length range is 2.232?(3)-2.478?(3)?Å and the Er?Er separation in the dinuclear complex unit is 4.7527?(4)?Å. One of the coordinating water mol-ecules is involved in an intra-unit O-H?O hydrogen-bonding association with an inversion-related carboxyl-ate O-atom acceptor. In contrast, the anhydrous compound (II) is polymeric, based on centrosymmetric dinuclear repeat units comprising ErO7 coordination polyhedra which involve four O-atom donors from two bidentate O:O'-bridging carboxyl-ate groups, one O-atom donor from the monodentate dimethyl sulfoxide ligand and two O-atom donors from the third bridging CLNBA anion. The latter provides the inter-unit link in the one-dimensional coordination polymer extending along [100]. The Er-O bond-length range in (II) is 2.239?(6)-2.348?(6)?Å and the Er?Er separation within the dinuclear unit is 4.4620?(6)?Å. In the crystal of (I), extensive inter-dimer O-H?O and N-H?O hydrogen-bonding inter-actions involving both the coordinating water mol-ecules and the solvent water mol-ecules, as well as the amine groups of the 4-ABA anions, give an overall three-dimensional network structure. Within this structure are also weak ?-? ring inter-actions between two of the coordinating ligands [ring-centroid separations = 3.676?(3) and 3.711?(2)?Å]. With (II), only weak intra-polymer C-H?O, C-H?Cl and C-H?S inter-actions are present.

Dataset Information

Crystal structure of a 1:1 cocrystal of nicotinamide with 2-chloro-5-nitro-benzoic acid.

Publications

Crystal structure of a 1:1 cocrystal of nicotinamide with 2-chloro-5-nitro-benzoic acid.

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