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2012 Acta Cryst. E68, O3037-O3038

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2012 Acta Cryst. E68, O3037-O3038

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organic compounds

Acta Crystallographica Section E


Structure Reports
Online
ISSN 1600-5368

6-Hydroxyimino-5a-cholestane
Shams Uzzaman,a* Hena Khanam,a Ashraf Mashrai,a
Yahia Nasser Mabkhotb and Ahmad Husainc
a
Department of Chemistry, Aligarh Muslim University, Aligarh 202 002, India,
b
Department of Chemistry, Faculty of Science, King Saud University, Riyadh 11451,
Saudi Arabia, and cDepartment of Chemistry, University of Cape Town, Cape Town,
South Africa
Correspondence e-mail: [email protected]

Received 7 August 2012; accepted 21 September 2012

Key indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.003 Å;
disorder in main residue; R factor = 0.049; wR factor = 0.129; data-to-parameter
ratio = 13.7. Experimental
Crystal data
The title compound, C27H47NO, is a steroid derivative C27H47NO V = 2386.6 (2) Å3
composed of a saturated carbon fused-ring framework with Mr = 401.65 Z=4
Monoclinic, P21 Mo K radiation
an alkyl side chain. Ring bond lengths have normal values with a = 13.7535 (7) Å  = 0.07 mm 1
an average of 1.533 (2) Å, while the cholestane side chain b = 9.5266 (4) Å T = 100 K
shows an average bond length of 1.533 (2) Å. The three c = 18.681 (1) Å 0.54  0.31  0.17 mm
= 102.829 (3)
cyclohexane rings adopt chair conformations or close to chair
conformations while the cyclopentane ring is twisted. The Data collection
cholesterol side-chain is fully extended with a gauche–trans Bruker Kappa APEXII Duo 51587 measured reflections
conformation of the terminal methyl groups. There are eight diffractometer 7706 independent reflections
chiral centres in the molecule; the absolute configuration of Absorption correction: multi-scan 6021 reflections with I > 2(I)
(Blessing, 1995) Rint = 0.052
these sites was determined from the structure presented. Tmin = 0.965, Tmax = 0.989
There are two molecules in the asymmetric unit; in one, the
alkyl chain is disordered over two sets of sites [occupancy Refinement
ratios of 0.50:0.50 and 0.67:0.33]. R[F 2 > 2(F 2)] = 0.049 H atoms treated by a mixture of
wR(F 2) = 0.129 independent and constrained
S = 1.12 refinement
Related literature 7706 reflections max = 0.48 e Å 3
564 parameters min = 0.32 e Å 3
For background on steroidal hormone applications, see: 59 restraints
Grover et al. (2007). For background to this study and
previous syntheses, see: Shoppee et al. (1955). For related
structures, see: Ketuly et al. (2011); Park (2004). For reference Data collection: APEX2 (Bruker, 2008); cell refinement: APEX2;
data reduction: APEX2; program(s) used to solve structure:
bond-length data, see: Allen et al. (1987). For the stability of
SHELXS97 (Sheldrick, 2008); program(s) used to refine structure:
the temperature controller used for the data collection, see:
SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3
Cosier & Glazer (1986). (Farrugia, 1997); software used to prepare material for publication:
publCIF (Westrip, 2010).

SU, HK and AM thank the Department of Chemistry,


Aligarth Muslim University, India, for providing the necessary
research facilities. YNM thanks the Deanship of Scientific
Research at King Saud University for funding this work
through Research Group Project No. RGP-VPP-007. Thanks
are extended to Dr Wolfgang Frey, Institut für Organische
Chemie, Universität Stuttgart, Germany, for valuable help.

Acta Cryst. (2012). E68, o3037–o3038 doi:10.1107/S1600536812040093 Uzzaman et al. o3037


organic compounds
Cosier, J. & Glazer, A. M. (1986). J. Appl. Cryst. 19, 105–107.
Supplementary data and figures for this paper are available from the Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
IUCr electronic archives (Reference: HG5240). Grover, V. K., Babu, R. & Bedi, S. P. S. (2007). Indian J. Anaesth. 51, 389–393.
Ketuly, K. A., Hadi, A. H. A., Ng, S. W. & Tiekink, E. R. T. (2011). Acta Cryst.
E67, o773–o774.
Park, Y. J. (2004). Bull. Korean Chem. Soc. 25, 751–753.
References Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.
Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, Shoppee, C. W., Jones, D. N., Lewis, J. R. & Summers, G. H. R. (1955). J. Chem.
R. (1987). J. Chem. Soc. Perkin Trans. 2, pp. S1–19. Soc. pp. 2876–2887.
Blessing, R. H. (1995). Acta Cryst. A51, 33–38. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925.
Bruker (2008). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA.

o3038 Uzzaman et al.  C27H47NO Acta Cryst. (2012). E68, o3037–o3038

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