3-Carboxyquinolin-1-ium-2-carboxylate monohydrate

Xing Wang; Chun Bo Liu; Yong Sheng Yan; Shen Tang Wang; Qing Zhang

doi:10.1107/S1600536812006988

3-Carboxyquinolin-1-ium-2-carboxylate monohydrate

Xing Wang, Chun Bo Liu, Yong Sheng Yan, Shen Tang Wang, Qing Zhang

Jiangsu University

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The title compound, C ₁₁H ₇NO ₄·H ₂O, contains a 3-carb-oxy-quinolin-1-ium-2-carboxyl-ate (qda) zwitterion and one water mol-ecule. In the crystal, pairs of N - H⋯O hydrogen bonds link the mol-ecules into inversion dimers, and these dimers are further connected by O - H⋯O hydrogen bonds into a three-dimensional supra-molecular architecture. In addition, π-π inter-actions occur between pyridine and benzene rings from different qda ligands [centroid-centroid distance = 3.749 (1) Å] and the dihedral angles of the -CO ₂H and -CO ₂ groups to the quinoline system are 8.47 (3) and 88.16 (6)°, respectively.

Original language	English
Pages (from-to)	o829
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	68
Issue number	3
DOIs	https://doi.org/10.1107/S1600536812006988
State	Published - Mar 2012
Externally published	Yes

Keywords

data-to-parameter ratio = 10.8
mean σ(C-C) = 0.002 Å
R factor = 0.036
single-crystal X-ray study
T = 153 K
wR factor = 0.101

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@article{c48eedf9a06f4b2ebe46daf14c36b9a8,

title = "3-Carboxyquinolin-1-ium-2-carboxylate monohydrate",

abstract = "The title compound, C 11H 7NO 4·H 2O, contains a 3-carb-oxy-quinolin-1-ium-2-carboxyl-ate (qda) zwitterion and one water mol-ecule. In the crystal, pairs of N - H⋯O hydrogen bonds link the mol-ecules into inversion dimers, and these dimers are further connected by O - H⋯O hydrogen bonds into a three-dimensional supra-molecular architecture. In addition, π-π inter-actions occur between pyridine and benzene rings from different qda ligands [centroid-centroid distance = 3.749 (1) {\AA}] and the dihedral angles of the -CO 2H and -CO 2 groups to the quinoline system are 8.47 (3) and 88.16 (6)°, respectively.",

keywords = "data-to-parameter ratio = 10.8, mean σ(C-C) = 0.002 {\AA}, R factor = 0.036, single-crystal X-ray study, T = 153 K, wR factor = 0.101",

author = "Xing Wang and Liu, {Chun Bo} and Yan, {Yong Sheng} and Wang, {Shen Tang} and Qing Zhang",

year = "2012",

month = mar,

doi = "10.1107/S1600536812006988",

language = "英语",

volume = "68",

pages = "o829",

journal = "Acta Crystallographica Section E: Structure Reports Online",

issn = "1600-5368",

publisher = "International Union of Crystallography",

number = "3",

}

TY - JOUR

T1 - 3-Carboxyquinolin-1-ium-2-carboxylate monohydrate

AU - Wang, Xing

AU - Liu, Chun Bo

AU - Yan, Yong Sheng

AU - Wang, Shen Tang

AU - Zhang, Qing

PY - 2012/3

Y1 - 2012/3

N2 - The title compound, C 11H 7NO 4·H 2O, contains a 3-carb-oxy-quinolin-1-ium-2-carboxyl-ate (qda) zwitterion and one water mol-ecule. In the crystal, pairs of N - H⋯O hydrogen bonds link the mol-ecules into inversion dimers, and these dimers are further connected by O - H⋯O hydrogen bonds into a three-dimensional supra-molecular architecture. In addition, π-π inter-actions occur between pyridine and benzene rings from different qda ligands [centroid-centroid distance = 3.749 (1) Å] and the dihedral angles of the -CO 2H and -CO 2 groups to the quinoline system are 8.47 (3) and 88.16 (6)°, respectively.

AB - The title compound, C 11H 7NO 4·H 2O, contains a 3-carb-oxy-quinolin-1-ium-2-carboxyl-ate (qda) zwitterion and one water mol-ecule. In the crystal, pairs of N - H⋯O hydrogen bonds link the mol-ecules into inversion dimers, and these dimers are further connected by O - H⋯O hydrogen bonds into a three-dimensional supra-molecular architecture. In addition, π-π inter-actions occur between pyridine and benzene rings from different qda ligands [centroid-centroid distance = 3.749 (1) Å] and the dihedral angles of the -CO 2H and -CO 2 groups to the quinoline system are 8.47 (3) and 88.16 (6)°, respectively.

KW - data-to-parameter ratio = 10.8

KW - mean σ(C-C) = 0.002 Å

KW - R factor = 0.036

KW - single-crystal X-ray study

KW - T = 153 K

KW - wR factor = 0.101

UR - http://www.scopus.com/inward/record.url?scp=84863249760&partnerID=8YFLogxK

U2 - 10.1107/S1600536812006988

DO - 10.1107/S1600536812006988

M3 - 文章

AN - SCOPUS:84863249760

SN - 1600-5368

VL - 68

SP - o829

JO - Acta Crystallographica Section E: Structure Reports Online

JF - Acta Crystallographica Section E: Structure Reports Online

IS - 3

ER -

3-Carboxyquinolin-1-ium-2-carboxylate monohydrate

Abstract

Keywords

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