organic compounds
Table 1
structure: SIR92 (Altomare et al., 1994); program(s) used to re®ne
structure: SHELXL97 (Sheldrick, 1997); molecular graphics:
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003); software
used to prepare material for publication: SHELXL97.
Selected torsion angles (ꢀ).
C2ÐN1ÐC1ÐC4
C3ÐN1ÐC1ÐC4
C20ÐN1ÐC10ÐC4
C30ÐN1ÐC10ÐC4
N1ÐC1ÐC4ÐC5
N1ÐC10ÐC4ÐC5
C1ÐC4ÐC5ÐC6
C10ÐC4ÐC5ÐC6
59.4 (3)
179.4 (3)
178.9 (4)
50.3 (4)
55.6 (3)
64.4 (3)
86.3 (3)
142.7 (3)
C11ÐC12ÐC6ÐC7
C12ÐC6ÐC7ÐC8
C6ÐC7ÐC8ÐC9
C7ÐC8ÐC9ÐC10
C8ÐC9ÐC10ÐC11
C9ÐC10ÐC11ÐC12
C10ÐC11ÐC12ÐC6
66.2 (2)
44.7 (2)
1.6 (3)
18.0 (3)
71.5 (2)
68.4 (2)
5.4 (3)
RSR thanks the Science and Engineering Research
Council, Department of Science and Technology, Government
of India, for a Fast-Track Scientist award, and the Bioinfor-
matics Centre, School of Biotechnology, Devi Ahilya
University, Indore, India, for the use of computational facil-
ities.
Table 2
Hydrogen-bond geometry (A, ).
ꢀ
Ê
Supplementary data for this paper are available from the IUCr electronic
archives (Reference: FA3097). Services for accessing these data are
described at the back of the journal.
DÐHÁ Á ÁA
DÐH
HÁ Á ÁA
DÁ Á ÁA
DÐHÁ Á ÁA
N1ÐH1Á Á ÁO1
0.87
0.87
0.97
0.93
0.93
1.87
1.88
2.59
2.50
2.87
2.648 (2)
2.648 (3)
3.343 (3)
3.379 (4)
3.667 (3)
149
146
135
158
144
N1ÐH10Á Á ÁO1
C4ÐH4AÁ Á ÁO3i
C19ÐH19Á Á ÁO5ii
C14ÐH14Á Á ÁCg1iii
References
Allen, F. H. (2002). Acta Cryst. B58, 380±388.
Symmetry codes: (i) x; y; z 1; (ii) x 1; y 1; z 1; (iii) x, y 1, z.
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.
Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem.
Int. Ed. Engl. 34, 1555±1573.
Bocian, D. F., Pickett, H. M., Rounds, T. C. & Strauss, H. L. (1975). J. Am.
Chem. Soc. 97, 687±695.
Bocian, D. F. & Strauss, H. L. (1977). J. Am. Chem. Soc. 99, 2876±2882.
Bruker (1999). SMART (Version 5.054) and SAINT (Version 6.02) Bruker
AXS Inc., Madison, Wisconsin, USA.
Â
Domagaøa, M., Palusiak, M., P®tzner, A., Zabel, M., Urbaniak, K., Mloston, G.
& Grabowski, S. J. (2004). Acta Cryst. C60, o595±o599.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
Garattini, S., Barbui, C. & Saraceno, B. (1998). Psychol. Med. 28, 1169±1178.
Klein, C. L., Banks, T. A. & Rouselle, D. (1991). Acta Cryst. C47, 1478±1480.
Klein, C. L., Lear, J., O'Rourke, S., Williams, S. & Liang, L. (1994). J. Pharm.
Sci. 83, 1253±1256.
Latip, J., Ali, N. H. M. & Yamin, B. M. (2005). Acta Cryst. E61, o2230±o2232.
Panda, A. K., Parthasarathy, M. R. & Errington, W. (2001). Acta Cryst. C57,
102±103.
The geometric parameters of both disordered components were
restrained to be the same by applying soft SADI restraints
(SHELXL97; Sheldrick, 1997). In the ®nal stage of re®nement, the
statistical fractions of the major and minor disordered components
were held ®xed to the nearest rounded values of 0.6 and 0.4,
respectively. All H atoms were placed in geometrically expected
positions and re®ned with riding options, with aromatic/sp2 CÐH =
Ê
Ê
0.93 A, methyl CÐH = 0.96 A, methylene CÐH = 0.97 A and NÐH =
Ê
Ê
0.87 A, and with Uiso(H) = 1.2Ueq(parent), or 1.5Ueq(C) for methyl
groups. In the crystal structure, two (AMP)C(methyl)Á Á ÁO(PCT)
Ê
short contacts are observed, namely C3Á Á ÁO1 of 2.992 (6) A and
v
C30Á Á ÁO7 of 2.932 (6) A [symmetry code: (v) 1
x, y, z].
However, re®nement of the H-atom parameters did not converge
Ê
Portalone, G., Colapietro, M., Bindya, S., Ashok, M. A. & Yathirajan, H. S.
(2007). Acta Cryst. E63, o746±o747.
Schneider, M., Linden, A. & Rippert, A. (2000). Acta Cryst. C56, 1004±1006.
Sheldrick, G. M. (1996). SADABS. University of GoÈttingen, Germany.
È
Sheldrick, G. M. (1997). SHELXL97. University of Gottingen, Germany.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7±13.
Streek, J. van de & Motherwell, S. (2005). Acta Cryst. B61, 504±510.
Vijay, T., Anilkumar, H. G., Yathirajan, H. S., Narasimhamurthy, T. & Rathore,
R. S. (2005). Acta Cryst. E61, o3718±o3720.
well. A search for occurrences of short C(methyl)Á Á ÁO contacts of less
Ê
than 3.0 A in the CSD revealed 513 hits. Such short contacts may
arise due to the presence of weak intermolecular C(methyl)ÐHÁ Á ÁO
interactions, as observed previously in many examples (Schneider et
al., 2000; Panda et al., 2001; Domagaøa et al., 2004; Latip et al., 2005).
This appears to be relevant in the present case, as atom C3 is adjacent
to the electron-withdrawing group N1.
Data collection: SMART (Bruker, 1999); cell re®nement: SAINT
(Bruker, 1999); data reduction: SAINT; program(s) used to solve
Wishart, D. S., Knox, C., Guo, A. C., Shrivastava, S., Hassanali, M., Stothard, P.,
Chang, Z. & Woolsey, J. (2006). Nucleic Acids Res. 34, D668±672.
o548 Bindya et al. C20H24N+ÁC6H2N3O7
Acta Cryst. (2007). C63, o546±o548
ꢁ