Acta Crystallographica Section E Structure Reports Online (Impact Factor: 0.35). 07/2012; 68(Pt 7):o2103. DOI: 10.1107/S1600536812026049
Source: PubMed

ABSTRACT IN THE TITLE COMPOUND (SYSTEMATIC NAME: 4-bromoacetyl-1,2,3-oxadiazol-3-ylium-5-olate), C(10)H(7)BrN(2)O(3), the 1,2,3-oxadiazole ring and bromo-acetyl group are essentially planar [maximum deviation = 0.010 (4) and 0.013 (3) Å respectively] and form dihedral angles of 59.31 (19) and 67.96 (11)°, respectively, with the phenyl ring. The 1,2,3-oxadiazole ring is twisted slightly from the mean plane of the bromo-acetyl group, forming a dihedral angle of 9.16 (24)°. In the crystal, mol-ecules are linked by pairs of weak C-H⋯O hydrogen bonds into inversion dimers with R(2) (2)(12) ring motifs. The dimers are further connected by weak C-H⋯O hydrogen bonds into an infinite tape parallel to the b axis. In addition, π-π stacking inter-actions [centroid-centroid distance = 3.6569 (19) Å] and short inter-molecular contacts [O⋯O = 2.827 (3) and C⋯C = 3.088 (5) Å] are observed.

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    ABSTRACT: An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long. SHELXL is the most widely used program for small-molecule refinement and SHELXS and SHELXD are often employed for structure solution despite the availability of objectively superior programs. SHELXL also finds a niche for the refinement of macromolecules against high-resolution or twinned data; SHELXPRO acts as an interface for macromolecular applications. SHELXC, SHELXD and SHELXE are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for high-throughput phasing. This paper could serve as a general literature citation when one or more of the open-source SHELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
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