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4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzene-sulfonamide-4-nitro-benzoic acid (1/1).

Smith G, Wermuth UD - Acta Crystallogr Sect E Struct Rep Online (2012)

Bottom Line: In the asymmetric unit of the title co-crystal, C(7)H(5)NO(4)·C(12)H(14)N(4)O(2)S, there are two independent but conformationally similar heterodimers, which are formed through inter-molecular N-H⋯O(carb-oxy) and carbox-yl-pyrimidine O-H⋯N hydrogen-bond pairs, giving a cyclic motif [graph set R(2) (2)(8)].The dihedral angles between the rings in the sulfonamide molecules are 78.77 (8) and 82.33 (9)° while the dihedral angles between the ring and the CO(2)H group in the acids are 2.19 (9) and 7.02 (10)°.A two-dimensional structure parallel to the ab plane is generated from the heterodimer units through hydrogen-bonding associations between NH(2) and sulfone groups.

View Article: PubMed Central - HTML - PubMed

Affiliation: Science and Engineering Faculty, Queensland University of Technology, GPO Box 2434, Brisbane, Queensland 4001, Australia.

ABSTRACT
In the asymmetric unit of the title co-crystal, C(7)H(5)NO(4)·C(12)H(14)N(4)O(2)S, there are two independent but conformationally similar heterodimers, which are formed through inter-molecular N-H⋯O(carb-oxy) and carbox-yl-pyrimidine O-H⋯N hydrogen-bond pairs, giving a cyclic motif [graph set R(2) (2)(8)]. The dihedral angles between the rings in the sulfonamide molecules are 78.77 (8) and 82.33 (9)° while the dihedral angles between the ring and the CO(2)H group in the acids are 2.19 (9) and 7.02 (10)°. A two-dimensional structure parallel to the ab plane is generated from the heterodimer units through hydrogen-bonding associations between NH(2) and sulfone groups. Between neighbouring two-dimensional arrays there are two types of aromatic π-π stacking inter-actions involving either one of the pyrimidine rings and a 4-nitro-benzoic acid mol-ecule [minimum ring centroid separation = 3.5886 (9) Å] or two acid mol-ecules [minimum ring centroid separation = 3.7236 (10) Å].

No MeSH data available.


Related in: MedlinePlus

Molecular conformation and atom-numbering scheme for the two independent hydrogen-bonded heteromolecular pairs (A–C and B–D) in the asymmetric unit of the title co-crystal, with inter-species hydrogen bonds shown as dashed lines. Non-hydrogen atoms are shown as 40% probability displacement ellipsoids.
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Fap1: Molecular conformation and atom-numbering scheme for the two independent hydrogen-bonded heteromolecular pairs (A–C and B–D) in the asymmetric unit of the title co-crystal, with inter-species hydrogen bonds shown as dashed lines. Non-hydrogen atoms are shown as 40% probability displacement ellipsoids.


4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzene-sulfonamide-4-nitro-benzoic acid (1/1).

Smith G, Wermuth UD - Acta Crystallogr Sect E Struct Rep Online (2012)

Molecular conformation and atom-numbering scheme for the two independent hydrogen-bonded heteromolecular pairs (A–C and B–D) in the asymmetric unit of the title co-crystal, with inter-species hydrogen bonds shown as dashed lines. Non-hydrogen atoms are shown as 40% probability displacement ellipsoids.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3379250&req=5

Fap1: Molecular conformation and atom-numbering scheme for the two independent hydrogen-bonded heteromolecular pairs (A–C and B–D) in the asymmetric unit of the title co-crystal, with inter-species hydrogen bonds shown as dashed lines. Non-hydrogen atoms are shown as 40% probability displacement ellipsoids.
Bottom Line: In the asymmetric unit of the title co-crystal, C(7)H(5)NO(4)·C(12)H(14)N(4)O(2)S, there are two independent but conformationally similar heterodimers, which are formed through inter-molecular N-H⋯O(carb-oxy) and carbox-yl-pyrimidine O-H⋯N hydrogen-bond pairs, giving a cyclic motif [graph set R(2) (2)(8)].The dihedral angles between the rings in the sulfonamide molecules are 78.77 (8) and 82.33 (9)° while the dihedral angles between the ring and the CO(2)H group in the acids are 2.19 (9) and 7.02 (10)°.A two-dimensional structure parallel to the ab plane is generated from the heterodimer units through hydrogen-bonding associations between NH(2) and sulfone groups.

View Article: PubMed Central - HTML - PubMed

Affiliation: Science and Engineering Faculty, Queensland University of Technology, GPO Box 2434, Brisbane, Queensland 4001, Australia.

ABSTRACT
In the asymmetric unit of the title co-crystal, C(7)H(5)NO(4)·C(12)H(14)N(4)O(2)S, there are two independent but conformationally similar heterodimers, which are formed through inter-molecular N-H⋯O(carb-oxy) and carbox-yl-pyrimidine O-H⋯N hydrogen-bond pairs, giving a cyclic motif [graph set R(2) (2)(8)]. The dihedral angles between the rings in the sulfonamide molecules are 78.77 (8) and 82.33 (9)° while the dihedral angles between the ring and the CO(2)H group in the acids are 2.19 (9) and 7.02 (10)°. A two-dimensional structure parallel to the ab plane is generated from the heterodimer units through hydrogen-bonding associations between NH(2) and sulfone groups. Between neighbouring two-dimensional arrays there are two types of aromatic π-π stacking inter-actions involving either one of the pyrimidine rings and a 4-nitro-benzoic acid mol-ecule [minimum ring centroid separation = 3.5886 (9) Å] or two acid mol-ecules [minimum ring centroid separation = 3.7236 (10) Å].

No MeSH data available.


Related in: MedlinePlus