ABSTRACT In the title compound, C(27)H(20)NO(3)P, the P atom exhibits a somewhat distorted PNO(3) tetra-hedral geometry, with the O-P-O angle for the binaphthyl fragment being 102.82 (6)°. The dihedral angle between the naphthyl ring systems is 59.00 (2)°. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R(2) (2)(8) loops.
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Article: A short history of SHELX[Show abstract] [Hide abstract]
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.Acta Crystallographica Section A Foundations of Crystallography 02/2008; 64(Pt 1):112-22. DOI:10.1107/S0108767307043930 · 2.07 Impact Factor
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ABSTRACT: In the title mol-ecular salt, C(8)H(12)N(+)·C(6)H(10)O(4)P(-), the cation and anion are connected by N-H⋯O hydrogen bonds. The C atoms of the cyclo-hexane ring are disordered over two sets of sites in a 0.51 (4):0.49 (4) occupancy ratio to generate two superimposed chair conformations. One of the terminal phosphate O atoms is also disordered in a 0.62 (2):0.38 (2) ratio.Acta Crystallographica Section E Structure Reports Online 12/2010; 66(Pt 12):o3049. DOI:10.1107/S1600536810044326 · 0.35 Impact Factor
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ABSTRACT: In the crystal structure of the title compound, C(6)H(16)N(+)·C(20)H(12)O(4)P(-), an N-H⋯O inter-action links the cation to the anion. The N atom in the triethyl-ammonium cation exhibits a trigonal-bipyramidal coordination geometry and forms an N-H⋯O inter-action with one phosphate O atom of the 1,1'-binaphthyl-2,2'-diyl phosphate ligand. A bifurcated C-H⋯O inter-action with the other phosphate O atom links molecules along the a axis. The dihedral angle between the two naphthyl ring systems is 58.92 (3)°. The refined Flack parameter value of 0.50 (10) indicates inversion twinning.Acta Crystallographica Section E Structure Reports Online 07/2010; 66(Pt 7):o1625. DOI:10.1107/S160053681002026X · 0.35 Impact Factor