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Volume 68 
Part 12 
Page o3367  
December 2012  

Received 6 November 2012
Accepted 7 November 2012
Online 17 November 2012

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Key indicators
Single-crystal X-ray study
T = 123 K
Mean [sigma](C-C) = 0.003 Å
R = 0.029
wR = 0.073
Data-to-parameter ratio = 22.4
Details
Open access

3,5-Dibromo-2,2,6,6,7,7-hexamethyloctane-4-one

Ted S. Sorensen,a Jianjun Houa and Masood Parveza*

aDepartment of Chemistry, The University of Calgary, 2500 University Drive NW, Calgary, Alberta, Canada T2N 1N4
Correspondence e-mail: parvez@ucalgary.ca

In the title molecule, C14H26Br2O, the central carbonyl group (C3O) is essentially planar (r.m.s. deviation = 0.0021 Å). The Br atoms lie on the same side of the molecule and are approximately syn, with a Br-C...C-Br torsion angle of -43.52 (13)°. The crystal structure is devoid of any specific intermolecular interactions.

Related literature

For background literature and the synthesis and crystal structures of related compounds, see: Parvez et al. (2002[Parvez, M., Kabir, S. M. H., Sorensen, T. S., Sun, F. & Watson, B. (2002). Can. J. Chem. 80, 413-417.])

[Scheme 1]

Experimental

Crystal data

  • C14H26Br2O

  • Mr = 370.17

  • Monoclinic, P 21 /c

  • a = 14.602 (5) Å

  • b = 9.963 (2) Å

  • c = 10.974 (4) Å

  • [beta] = 93.321 (13)°

  • V = 1593.8 (9) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 5.07 mm-1

  • T = 123 K

  • 0.16 × 0.14 × 0.04 mm
Data collection

  • Nonius APEXII CCD diffractometer

  • Absorption correction: multi-scan (SORTAV; Blessing, 1997[Blessing, R. H. (1997). J. Appl. Cryst. 30, 421-426.]) Tmin = 0.498, Tmax = 0.823

  • 6698 measured reflections

  • 3630 independent reflections

  • 3044 reflections with I > 2[sigma](I)

  • Rint = 0.022
Refinement

  • R[F2 > 2[sigma](F2)] = 0.029

  • wR(F2) = 0.073

  • S = 1.06

  • 3630 reflections

  • 162 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.49 e Å-3

  • [Delta][rho]min = -0.62 e Å-3

Data collection: COLLECT (Hooft, 1998[Hooft, R. (1998). COLLECT. Nonius BV, Delft, The Netherlands.]); cell refinement: DENZO (Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]); data reduction: SCALEPACK (Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]); 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: ORTEP-3 for Windows (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: TK5169 ).

References

Blessing, R. H. (1997). J. Appl. Cryst. 30, 421-426.  [CrossRef] [ChemPort] [ISI] [details]
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  [CrossRef] [details]
Hooft, R. (1998). COLLECT. Nonius BV, Delft, The Netherlands.
Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.
Parvez, M., Kabir, S. M. H., Sorensen, T. S., Sun, F. & Watson, B. (2002). Can. J. Chem. 80, 413-417.  [ISI] [CSD] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]

Acta Cryst (2012). E68, o3367  [ doi:10.1107/S160053681204603X ]

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