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  1. Article ; Online: Crystal structures and hydrogen bonding in the isotypic series of hydrated alkali metal (K, Rb and Cs) complexes with 4-aminophenylarsonic acid

    Graham Smith / Urs D. Wermuth

    Acta Crystallographica Section E: Crystallographic Communications, Vol 73, Iss 2, Pp 203-

    2017  Volume 208

    Abstract: The structures of the alkali metal (K, Rb and Cs) complex salts with 4-aminophenylarsonic acid (p-arsanilic acid) manifest an isotypic series with the general formula [M2(C6H7AsNO3)2(H2O)3], with M = K {poly[di-μ3-4-aminophenylarsonato-tri-μ2-aqua- ... ...

    Abstract The structures of the alkali metal (K, Rb and Cs) complex salts with 4-aminophenylarsonic acid (p-arsanilic acid) manifest an isotypic series with the general formula [M2(C6H7AsNO3)2(H2O)3], with M = K {poly[di-μ3-4-aminophenylarsonato-tri-μ2-aqua-dipotassium], [K2(C6H7AsNO3)2(H2O)3], (I)}, Rb {poly[di-μ3-4-aminophenylarsonato-tri-μ2-aqua-dirubidium], [Rb2(C6H7AsNO3)2(H2O)3], (II)}, and Cs {poly[di-μ3-4-aminophenylarsonato-tri-μ2-aqua-dirubidium], [Cs2(C6H7AsNO3)2(H2O)3], (III)}, in which the repeating structural units lie across crystallographic mirror planes containing two independent and different metal cations and a bridging water molecule, with the two hydrogen p-arsanilate ligands and the second water molecule lying outside the mirror plane. The bonding about the two metal cations in all complexes is similar, one five-coordinate, the other progressing from five-coordinate in (I) to eight-coordinate in both (II) and (III), with overall M—O bond-length ranges of 2.694 (5)–3.009 (7) (K), 2.818 (4)–3.246 (4) (Rb) and 2.961 (9)–3.400 (10) Å (Cs). The additional three bonds in (II) and (III) are the result of inter-metal bridging through the water ligands. Two-dimensional coordination polymeric structures with the layers lying parallel to (100) are generated through a number of bridging bonds involving the water molecules (including hydrogen-bonding interactions), as well as through the arsanilate O atoms. These layers are linked across [100] through amine N—H.O hydrogen bonds to arsonate and water O-atom acceptors, giving overall three-dimensional network structures.
    Keywords crystal structure ; p-arsanilic acid ; coordination polymers ; alkali metal salts ; hydrogen bonding ; Chemistry ; QD1-999
    Subject code 540
    Language English
    Publishing date 2017-02-01T00:00:00Z
    Publisher International Union of Crystallography
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate

    Graham Smith / Urs D. Wermuth

    Acta Crystallographica Section E: Crystallographic Communications, Vol 72, Iss 5, Pp 751-

    2016  Volume 755

    Abstract: In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the ... ...

    Abstract In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H.O(anion) hydrogen bond, as well as through water O—H.O hydrogen bonds to brucinium and arsanilate ions as well as bridging water O-atom acceptors, giving an overall three-dimensional network structure.
    Keywords crystal structure ; brucinium salts ; p-arsanilic acid ; water stabilization ; hydrogen bonding ; Chemistry ; QD1-999
    Language English
    Publishing date 2016-05-01T00:00:00Z
    Publisher International Union of Crystallography
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article ; Online: 4-(4-Aminophenylsulfonyl)anilinium toluene-4-sulfonate

    Graham Smith / Urs D. Wermuth

    Acta Crystallographica Section E, Vol 70, Iss 1, Pp o37-o

    2014  Volume 37

    Abstract: In the title p-toluenesulfonate salt of the drug dapsone, C12H13N2O2S+·C7H7O3S−, the dihedral angle between the two aromatic rings of the dapsone monocation is 70.19 (17)° and those between these rings and that of the p-toluenesulfonate anion are 72.34 ( ... ...

    Abstract In the title p-toluenesulfonate salt of the drug dapsone, C12H13N2O2S+·C7H7O3S−, the dihedral angle between the two aromatic rings of the dapsone monocation is 70.19 (17)° and those between these rings and that of the p-toluenesulfonate anion are 72.34 (17) and 46.43 (17)°. All amine and aminium H atoms are involved in intermolecular N—H.O hydrogen-bonding associations with sulfonyl O-atom acceptors as well as one of the sulfone O atoms, giving a three-dimensional structure.
    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2014-01-01T00:00:00Z
    Publisher International Union of Crystallography
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  4. Article ; Online: Crystal structures and hydrogen bonding in the proton-transfer salts of nicotine with 3,5-dinitrosalicylic acid and 5-sulfosalicylic acid

    Graham Smith / Urs D. Wermuth

    Acta Crystallographica Section E, Vol 70, Iss 11, Pp 430-

    2014  Volume 434

    Abstract: The structures of the 1:1 anhydrous salts of nicotine (NIC) with 3,5-dinitrosalicylic acid (DNSA) and 5-sulfosalicylic acid (5-SSA), namely (1R,2S)-1-methyl-2-(pyridin-3-yl)-1H-pyrrolidin-1-ium 2-carboxy-4,6-dinitrophenolate, C10H15N2+·C7H3N2O7−, (I), ... ...

    Abstract The structures of the 1:1 anhydrous salts of nicotine (NIC) with 3,5-dinitrosalicylic acid (DNSA) and 5-sulfosalicylic acid (5-SSA), namely (1R,2S)-1-methyl-2-(pyridin-3-yl)-1H-pyrrolidin-1-ium 2-carboxy-4,6-dinitrophenolate, C10H15N2+·C7H3N2O7−, (I), and (1R,2S)-1-methyl-2-(pyridin-3-yl)-1H-pyrrolidin-1-ium 3-carboxy-4-hydroxybenzenesulfonate, C10H15N2+·C7H5O6S−, (II), are reported. The asymmetric units of both (I) and (II) comprise two independent nicotinium cations (C and D) and either two DNSA or two 5-SSA anions (A and B), respectively. One of the DNSA anions shows a 25% rotational disorder in the benzene ring system. In the crystal of (I), inter-unit pyrrolidinium N—H.Npyridine hydrogen bonds generate zigzag NIC cation chains which extend along a, while the DNSA anions are not involved in any formal inter-species hydrogen bonding but instead form π–π-associated stacks which are parallel to the NIC cation chains along a [ring-centroid separation = 3.857 (2) Å]. Weak C—H.O interactions between chain substructures give an overall three-dimensional structure. In the crystal of (II), A and B anions form independent zigzag chains with C and D cations, respectively, through carboxylic acid O—H.Npyridine hydrogen bonds. These chains, which extend along b, are pseudocentrosymmetrically related and give π–π interactions between the benzene rings of anions A and B and the pyridine rings of the NIC cations C and D, respectively [ring centroid separations = 3.6422 (19) and 3.7117 (19) Å]. Also present are weak C—H.O hydrogen-bonding interactions between the chains, giving an overall three-dimensional structure.
    Keywords crystal structure ; nicotine ; proton-transfer salts ; 3,5-dinitrosalicylic acid ; 5-sulfosalicylic acid ; hydrogen-bonding ; π–π interactions ; Chemistry ; QD1-999
    Subject code 540
    Language English
    Publishing date 2014-11-01T00:00:00Z
    Publisher International Union of Crystallography
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article ; Online: 2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidin-1-ium 2-carboxy-4,6-dinitrophenolate

    Graham Smith / Urs D. Wermuth

    Acta Crystallographica Section E, Vol 69, Iss 4, Pp o472-o

    2013  Volume 472

    Abstract: In the structure of the phenolate salt of the sulfa drug sulfamethazine with 3,5-dinitrosalicylic acid, C12H15N4O2S+·C7H3N2O7−, the dihedral angle between the pyrimidine and benzene rings of the cation is 59.70 (17)°. In the crystal, cation–anion ... ...

    Abstract In the structure of the phenolate salt of the sulfa drug sulfamethazine with 3,5-dinitrosalicylic acid, C12H15N4O2S+·C7H3N2O7−, the dihedral angle between the pyrimidine and benzene rings of the cation is 59.70 (17)°. In the crystal, cation–anion hydrogen-bonding interactions involving pyrimidine–carboxy N+—H.O and amine–carboxy N—H.O pairs give a cyclic R22(8) motif while secondary N—H.O hydrogen bonds between the aniline group and both sulfone and nitro O-atom acceptors give a two-dimensional structure extending in (001).
    Keywords Chemistry ; QD1-999 ; Science ; Q ; DOAJ:Chemistry (General) ; DOAJ:Chemistry
    Language English
    Publishing date 2013-04-01T00:00:00Z
    Publisher International Union of Crystallography
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    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article ; Online: 4-Methoxyanilinium 2-carboxy-4,5-dichlorobenzoate

    Graham Smith / Urs D. Wermuth

    Acta Crystallographica Section E, Vol 69, Iss 10, Pp o1546-o

    2013  Volume 1546

    Abstract: In the title salt C7H10NO+·C8H3Cl2O4− the benzene rings of the cation and anion are essentially parallel [inter-ring dihedral angle 4.8 (2)°]. In the anion the carboxylic acid and carboxylate groups make dihedral angles of 19.0 (2) and 79.5 (2)°, ... ...

    Abstract In the title salt C7H10NO+·C8H3Cl2O4− the benzene rings of the cation and anion are essentially parallel [inter-ring dihedral angle 4.8 (2)°]. In the anion the carboxylic acid and carboxylate groups make dihedral angles of 19.0 (2) and 79.5 (2)°, respectively, with the benzene ring. Aminium N—H.O, carboxylic acid O—H.O and weak aromatic C—H.O hydrogen-bonding associations with carboxyl O-atom acceptors together with cation–anion π–π ring interactions [minimum ring centroid separation = 3.734 (3) Å] give rise to a sheet structure lying parallel to (001).
    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2013-10-01T00:00:00Z
    Publisher International Union of Crystallography
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  7. Article ; Online: 4-Amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide–2-nitrobenzoic acid (1/1)

    Graham Smith / Urs D. Wermuth

    Acta Crystallographica Section E, Vol 69, Iss 2, Pp o234-o

    2013  Volume 234

    Abstract: In the asymmetric unit of the title co-crystal, C12H14N4O2S·C7H5NO4, the sulfamethazine and 2-nitrobenzoic acid molecules form a heterodimer through intermolecular amide–carboxylic acid N—H.O and carboxylic acid–pyrimidine O—H.N hydrogen-bond pairs, ... ...

    Abstract In the asymmetric unit of the title co-crystal, C12H14N4O2S·C7H5NO4, the sulfamethazine and 2-nitrobenzoic acid molecules form a heterodimer through intermolecular amide–carboxylic acid N—H.O and carboxylic acid–pyrimidine O—H.N hydrogen-bond pairs, giving a cyclic motif [graph set R22(8)]. The dihedral angle between the two aromatic ring systems in the sulfamethazine molecule is 88.96 (18)° and the nitro group of the acid is 50% rotationally disordered. Secondary aniline N—H.Osulfone hydrogen-bonding associations give a two-dimensional structure lying parallel to the ab plane.
    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2013-02-01T00:00:00Z
    Publisher International Union of Crystallography
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  8. Article ; Online: 4-(4-Nitrobenzyl)pyridinium 3-carboxy-4-hydroxybenzenesulfonate

    Graham Smith / Urs D. Wermuth

    Acta Crystallographica Section E, Vol 69, Iss 2, Pp o206-o

    2013  Volume 206

    Abstract: In the title salt, C12H11N2O2+·C7H5O6S−, the dihedral angle between the benzene and pyridine rings in the 4-(4-nitrobenzyl)pyridinium cation is 82.7 (2)°. Within the anion there is an intramolecular hydroxy-O—H.O(carboxylic acid) bond. In the crystal, ... ...

    Abstract In the title salt, C12H11N2O2+·C7H5O6S−, the dihedral angle between the benzene and pyridine rings in the 4-(4-nitrobenzyl)pyridinium cation is 82.7 (2)°. Within the anion there is an intramolecular hydroxy-O—H.O(carboxylic acid) bond. In the crystal, the cation forms a single N+—H.Osulfonate hydrogen bond with the anion. These cation–anion pairs interact through duplex anion carboxylic acid O—H.Osulfonate hydrogen bonds, giving a centrosymmetric cyclic association [graph set R22(16)]. The crystals studied were non-merohedrally twinned.
    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2013-02-01T00:00:00Z
    Publisher International Union of Crystallography
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  9. Article ; Online: 4-[(4-Aminophenyl)sulfonyl]aniline–3,5-dinitrobenzoic acid (1/1)

    Graham Smith / Urs D. Wermuth

    Acta Crystallographica Section E, Vol 68, Iss 3, Pp o669-o

    2012  Volume 669

    Abstract: The title compound, C7H4N2O6·C12H12N2O2S, is a 1:1 cocrystal of the drug dapsone with 3,5-dinitrobenzoic acid. The dihedral angle between the two aromatic rings of the dapsone molecule is 75.4 (2)°, and the dihedral angles between these rings and that of ...

    Abstract The title compound, C7H4N2O6·C12H12N2O2S, is a 1:1 cocrystal of the drug dapsone with 3,5-dinitrobenzoic acid. The dihedral angle between the two aromatic rings of the dapsone molecule is 75.4 (2)°, and the dihedral angles between these rings and that of the 3,5-dinitrobenzoic acid are 64.5 (2) and 68.4 (2)°. A strong intermolecular carboxylic acid O—H.Namine hydrogen bond is found, together with intermolecular amine N—H.O hydrogen-bonding associations with carboxyl, nitro and sulfone O-atom acceptors. In addition, weak π–π interactions between one of the dapsone benzene rings and the 3,5-dinitrobenzoic acid ring [ring centroid separation = 3.774 (2) Å] results in a two-dimensional network structure.
    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2012-03-01T00:00:00Z
    Publisher International Union of Crystallography
    Document type Article ; Online
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  10. Article ; Online: 1,1,3,3-Tetraethylisoindolin-2-ium chloride

    Graham Smith / Urs D. Wermuth

    Acta Crystallographica Section E, Vol 68, Iss 3, Pp o659-o

    2012  Volume 659

    Abstract: In the title compound, C16H26N+·Cl−, the cations and anions form discrete centrosymetric cyclic dimers through N—H.Cl hydrogen-bonding associations with graph-set R42(8). ...

    Abstract In the title compound, C16H26N+·Cl−, the cations and anions form discrete centrosymetric cyclic dimers through N—H.Cl hydrogen-bonding associations with graph-set R42(8).
    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2012-03-01T00:00:00Z
    Publisher International Union of Crystallography
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