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Acta Crystallographica Section E
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Editors: W.T. A. Harrison, J. Simpson andM. Weil
8-(2-Chlorophenyl)-1-(4-chlorophenyl)-4-[(E)-(2-chlorophen-yl)methylidene]-6-methyl-4,5,6,7,7a,8-hexahydro-1,2,4-oxadiazolo[5,4-d]pyrido[3,4-c][1,5]benzothiazepine
V. Rajni Swamy, R. Sudha Periathai, K. Rajagopal, R. V.
Krishnakumar and
N. Srinivasan
Acta Cryst. (2010). E66, o1119
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Acta Cryst. (2010). E66, o1119 Swamy et al. C33H26Cl3N3OS
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7/31/2019 Reprint-Vrs Paper in Acta-e
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8-(2-Chlorophenyl)-1-(4-chlorophenyl)-4-[(E)-(2-chlorophenyl)methylidene]-6-methyl-4,5,6,7,7a,8-hexahydro-1,2,4-oxadiazolo[5,4-d]pyrido[3,4-c][1,5]-benzothiazepine
V. Rajni Swamy,a R. Sudha Periathai,b K. Rajagopal,c
R. V. Krishnakumara and N. Srinivasana*
aDepartment of Physics, Thiagarajar College, Madurai 625 009,
India, bDepartment
of Physics, The Standard Fireworks Rajaratnam College for Women,
Sivakasi 626
123, India, and cDepartment of Physics, Saraswathy Narayanan
College, Madurai
625 022, India
Correspondence e-mail: [email protected]
Received 5 March 2010; accepted 10 April 2010
Key indicators: single-crystal X-ray study; T = 298 K; mean (CC)
= 0.003 A;
R factor = 0.048; wR factor = 0.146; data-to-parameter ratio =
29.8.
In the title compound, C33H26Cl3N3OS, the oxadiazole,
piperidine and benzothiapezine rings adopt envelope, chair
and twist-boat conformations, respectively. In the crystal,
the
molecular aggregation is characterized by chains of centro-
symmetrically related pairs connected through Cl Cl inter-
actions [3.533 (2) A], extending parallel to (202).
Related literature
For the biological importance of benziothiazepines and
oxadiazol derivatives, see: Budriesi et al. (2007); Sahin et
al.
(2002). For ring geometry, see: Boeyens (1978); Cremer &
Pople (1975). For a related structure, see: Srinivasan et
al.
(2007).
Experimental
Crystal data
C33H26Cl3N3OSM
r= 618.98
Triclinic, P1a = 11.015 (3) Ab = 11.758 (4) A
c = 11.988 (4) A = 78.87 (2)
= 86.89 (3)
= 78.29 (2)
V = 1491.5 (8) A3
Z = 2Mo K radiation = 0.41 mm1
T = 298 K0.30 0.15 0.15 mm
Data collection
Bruker Kappa APEXII CCDdiffractometer
Absorption correction: multi-scan(SADABS; Sheldrick, 2004)Tmin =
0.90, Tmax = 0.94
42055 measured reflections11096 independent reflections7867
reflections with I > 2(I)Rint = 0.023
Refinement
R[F2 > 2(F2)] = 0.048wR(F2) = 0.146S = 1.0311096
reflections
372 parametersH-atom parameters constrainedmax = 0.64 e A
3
min = 0.62 e A3
Data collection: APEX2 (Bruker, 2004); cell refinement:
SAINT-
Plus (Bruker, 2004); data reduction: SAINT-Plus; program(s) used
to
solve structure: SHELXS97 (Sheldrick, 2008); program(s) used
to
refine structure: SHELXL97 (Sheldrick, 2008); molecular
graphics:
PLATON (Spek, 2009); software used to prepare material for
publication: SHELXL97.
The authors thank the Sophisticated Analytical Instru-
mentation Facility (SAIF), Indian Institute of Technology,
Chennai, for the X-ray intensity data collection.
Supplementary data and figures for this paper are available from
theIUCr electronic archives (Reference: NC2178).
References
Boeyens, J. C. A. (1978). J. Cryst. Mol. Struct. 8,
317-320.Bruker (2004). APEX2 and SAINT-Plus. Bruker AXS Inc.,
Madison,
Wisconsin, USA.Budriesi, R., Cosimelli, B., Ioan, P., Carosati,
E., Ugenti, M. P. & Spisani, R.
(2007). Curr. Med. Chem. 14, 279287.Cremer, D. & Pople, J.
A. (1975). J. Am. Chem. Soc. 97, 13541358.Sahin, G., Palaska, E.,
Ekizoglu, M. & Ozalp, M. (2002). Il Farm. 57, 539542.Sheldrick,
G. M. (2004). SADABS. University of Gottingen, Germany.Sheldrick,
G. M. (2008). Acta Cryst. A64, 112122.Spek, A. L. (2009). Acta
Cryst. D65, 148155.Srinivasan, N., Sribala, R., Ranjith Kumar, R.,
Perumal, S. & Krishnakumar,
R. V. (2007). Acta Cryst. E63, o4268.
organic compounds
Acta Cryst. (2010). E66, o1119 doi:10.1107/S1600536810013309
Swamy et al. o1119
Acta Crystallographica Section E
Structure Reports
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ISSN 1600-5368
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