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Volume 69 
Part 7 
Page m370  
July 2013  

Received 26 May 2013
Accepted 30 May 2013
Online 8 June 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.006 Å
R = 0.043
wR = 0.129
Data-to-parameter ratio = 16.6
Details
Open access

Potassium N-bromo-4-chloro-2-methylbenzenesulfonamidate monohydrate

aDepartment of Chemistry, Mangalore University, Mangalagangotri 574 199, Mangalore, India,bInstitute of Materials Science, Darmstadt University of Technology, Petersenstrasse 23, D-64287 Darmstadt, Germany, and cJnanabharathi Campus, Bangalore University, Bangalore 560 056, India
Correspondence e-mail: gowdabt@yahoo.com

In the title compound, K+·C7H6BrClNO2S-·H2O, the K+ cation is heptacoordinated by two water O atoms, four sulfonyl O atoms of four different N-bromo-4-chloro-2-methylbenzenesulfonamidate anions, and one Br atom of one of the anions. The S-N distance of 1.584 (3) Å is consistent with an S=N double bond. In the crystal, the anions are linked into layers by O-H...Br and O-H...N hydrogen bonds.

Related literature

For preparation of N-haloarylsulfonamides, see: Gowda & Mahadevappa (1983[Gowda, B. T. & Mahadevappa, D. S. (1983). Talanta, 30, 359-362.]). For studies of the effect of substituents on the structures of N-haloarylsulfonamidates, see: George et al. (2000[George, E., Vivekanandan, S. & Sivakumar, K. (2000). Acta Cryst. C56, 1208-1209.]); Gowda et al. (2011a[Gowda, B. T., Foro, S. & Shakuntala, K. (2011a). Acta Cryst. E67, m961.],b[Gowda, B. T., Foro, S. & Shakuntala, K. (2011b). Acta Cryst. E67, m962.], 2012[Gowda, B. T., Foro, S. & Spandana, H. S. (2012). Acta Cryst. E68, m1358.]); Olmstead & Power (1986[Olmstead, M. M. & Power, P. P. (1986). Inorg. Chem. 25, 4057-4058.]). For restrained geometry, see: Nardelli (1999[Nardelli, M. (1999). J. Appl. Cryst. 32, 563-571.])

[Scheme 1]

Experimental

Crystal data
  • K+·C7H6BrClNO2S·H2O

  • Mr = 340.66

  • Monoclinic, P 21 /c

  • a = 15.265 (1) Å

  • b = 11.4817 (8) Å

  • c = 6.7552 (5) Å

  • [beta] = 101.617 (7)°

  • V = 1159.72 (14) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 4.30 mm-1

  • T = 293 K

  • 0.42 × 0.30 × 0.12 mm

Data collection
  • Oxford Diffraction Xcalibur diffractometer with Sapphire CCD detector

  • Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]) Tmin = 0.265, Tmax = 0.627

  • 4387 measured reflections

  • 2367 independent reflections

  • 1971 reflections with I > 2[sigma](I)

  • Rint = 0.030

Refinement
  • R[F2 > 2[sigma](F2)] = 0.043

  • wR(F2) = 0.129

  • S = 1.10

  • 2367 reflections

  • 143 parameters

  • 3 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.97 e Å-3

  • [Delta][rho]min = -1.18 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O3-H31...N1i 0.84 (2) 2.00 (2) 2.835 (5) 173 (5)
O3-H32...Br1ii 0.82 (2) 2.93 (2) 3.744 (3) 173 (4)
Symmetry codes: (i) [-x, y+{\script{1\over 2}}, -z+{\script{5\over 2}}]; (ii) -x, -y+1, -z+3.

Data collection: CrysAlis CCD (Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: RZ5069 ).


Acknowledgements

HSS thanks the Department of Science and Technology, Government of India, New Delhi, for a Research Fellowship through PURSE grants. BTG thanks the University Grants Commission, Government of India, New Delhi, for a grant under the UGC-BSR one-time grant to Faculty/Professors.

References

George, E., Vivekanandan, S. & Sivakumar, K. (2000). Acta Cryst. C56, 1208-1209.  [CSD] [CrossRef] [IUCr Journals]
Gowda, B. T., Foro, S. & Shakuntala, K. (2011a). Acta Cryst. E67, m961.  [CSD] [CrossRef] [IUCr Journals]
Gowda, B. T., Foro, S. & Shakuntala, K. (2011b). Acta Cryst. E67, m962.  [CSD] [CrossRef] [IUCr Journals]
Gowda, B. T., Foro, S. & Spandana, H. S. (2012). Acta Cryst. E68, m1358.  [CSD] [CrossRef] [IUCr Journals]
Gowda, B. T. & Mahadevappa, D. S. (1983). Talanta, 30, 359-362.  [CrossRef] [PubMed] [ChemPort] [Web of Science]
Nardelli, M. (1999). J. Appl. Cryst. 32, 563-571.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Olmstead, M. M. & Power, P. P. (1986). Inorg. Chem. 25, 4057-4058.  [CrossRef] [ChemPort] [Web of Science]
Oxford Diffraction (2009). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]


Acta Cryst (2013). E69, m370  [ doi:10.1107/S1600536813014979 ]

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