N-(2,4-Difluoro-phen-yl)-5-methyl-1,2-oxazole-4-carboxamide hemihydrate

Jian Guang Yu; Hai Xi Zhu; Jiang Kai Qiu; De Cai Wang; Hong Xu

doi:10.1107/S1600536812029431

N-(2,4-Difluoro-phen-yl)-5-methyl-1,2-oxazole-4-carboxamide hemihydrate

Jian Guang Yu, Hai Xi Zhu, Jiang Kai Qiu, De Cai Wang, Hong Xu

COLLEGE OF BIOTECHNOLOGY AND PHARMACEUTICAL ENGINEERING

Nanjing Tech University

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

1 Scopus citations

Abstract

In the title compound, C11H8F2N2O2·0.5H2O, the dihedral angle between the benzene and isoxazole rings is 8.08 (3)°. In the crystal, the components are linked by O-H⋯N and N-H⋯O hydrogen bonds, in which the water mol-ecule acts as both a donor and an acceptor, into a tape with an R 4 ⁴(16) graph-set motif along the a axis. The water mol-ecule is located on a twofold rotation axis. The methyl H atoms were treated as disordered groups over two sites with a refined site-occupancy ratio of 0.48 (6):0.52 (6).

Original language	English
Pages (from-to)	o2325
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	68
Issue number	8
DOIs	https://doi.org/10.1107/S1600536812029431
State	Published - Aug 2012

Keywords

R factor = 0.050
T = 293 K
data-to-parameter ratio = 11.9
mean σ(C-C) = 0.004 Å
single-crystal X-ray study
wR factor = 0.130

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title = "N-(2,4-Difluoro-phen-yl)-5-methyl-1,2-oxazole-4-carboxamide hemihydrate",

abstract = "In the title compound, C11H8F2N2O2·0.5H2O, the dihedral angle between the benzene and isoxazole rings is 8.08 (3)°. In the crystal, the components are linked by O-H⋯N and N-H⋯O hydrogen bonds, in which the water mol-ecule acts as both a donor and an acceptor, into a tape with an R 4 4(16) graph-set motif along the a axis. The water mol-ecule is located on a twofold rotation axis. The methyl H atoms were treated as disordered groups over two sites with a refined site-occupancy ratio of 0.48 (6):0.52 (6).",

keywords = "R factor = 0.050, T = 293 K, data-to-parameter ratio = 11.9, mean σ(C-C) = 0.004 {\AA}, single-crystal X-ray study, wR factor = 0.130",

author = "Yu, {Jian Guang} and Zhu, {Hai Xi} and Qiu, {Jiang Kai} and Wang, {De Cai} and Hong Xu",

year = "2012",

month = aug,

doi = "10.1107/S1600536812029431",

language = "英语",

volume = "68",

pages = "o2325",

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

issn = "1600-5368",

publisher = "International Union of Crystallography",

number = "8",

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TY - JOUR

T1 - N-(2,4-Difluoro-phen-yl)-5-methyl-1,2-oxazole-4-carboxamide hemihydrate

AU - Yu, Jian Guang

AU - Zhu, Hai Xi

AU - Qiu, Jiang Kai

AU - Wang, De Cai

AU - Xu, Hong

PY - 2012/8

Y1 - 2012/8

N2 - In the title compound, C11H8F2N2O2·0.5H2O, the dihedral angle between the benzene and isoxazole rings is 8.08 (3)°. In the crystal, the components are linked by O-H⋯N and N-H⋯O hydrogen bonds, in which the water mol-ecule acts as both a donor and an acceptor, into a tape with an R 4 4(16) graph-set motif along the a axis. The water mol-ecule is located on a twofold rotation axis. The methyl H atoms were treated as disordered groups over two sites with a refined site-occupancy ratio of 0.48 (6):0.52 (6).

AB - In the title compound, C11H8F2N2O2·0.5H2O, the dihedral angle between the benzene and isoxazole rings is 8.08 (3)°. In the crystal, the components are linked by O-H⋯N and N-H⋯O hydrogen bonds, in which the water mol-ecule acts as both a donor and an acceptor, into a tape with an R 4 4(16) graph-set motif along the a axis. The water mol-ecule is located on a twofold rotation axis. The methyl H atoms were treated as disordered groups over two sites with a refined site-occupancy ratio of 0.48 (6):0.52 (6).

KW - R factor = 0.050

KW - T = 293 K

KW - data-to-parameter ratio = 11.9

KW - mean σ(C-C) = 0.004 Å

KW - single-crystal X-ray study

KW - wR factor = 0.130

UR - http://www.scopus.com/inward/record.url?scp=84864693678&partnerID=8YFLogxK

U2 - 10.1107/S1600536812029431

DO - 10.1107/S1600536812029431

M3 - 文章

AN - SCOPUS:84864693678

SN - 1600-5368

VL - 68

SP - o2325

JO - Acta Crystallographica Section E: Structure Reports Online

JF - Acta Crystallographica Section E: Structure Reports Online

IS - 8

ER -

N-(2,4-Difluoro-phen-yl)-5-methyl-1,2-oxazole-4-carboxamide hemihydrate

Abstract

Keywords

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