2-(2-Chloro-phen-yl)-5-methyl-1,3-dioxane-5-carboxylic acid.
01 Jul 2012-Acta Crystallographica Section E-structure Reports Online (International Union of Crystallography)-Vol. 68, Iss: 7
TL;DR: In the title compound, C12H13ClO4, the 1,3-dioxane ring adopts a chair conformation and the 2-chlorobenzene and methyl substituents occupy equatorial sites and the carboxyl group is in an axial inclination.
Abstract: In the title compound, C12H13ClO4, the 1,3-dioxane ring adopts a chair conformation and the 2-chlorobenzene and methyl substituents occupy equatorial sites. The carboxyl group is in an axial inclination. In the crystal, carboxylic acid inversion dimers linked by pairs of O—H⋯O hydrogen bonds generate R22(8) loops.
Citations
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TL;DR: In this paper, a monoclinic C2/c (no. 15), a = 35.310 A, b = 5.9993 A, c = 22.7422 A, = 98.692(4)°, V = 4762.3 A, Z = 16, Rgt(F) = 0.0397, wRref(F ) = 0.1048, T = 153 K.
Abstract: C12H13ClO4, monoclinic, C2/c (no. 15), a = 35.310(2) A, b = 5.9993(2) A, c = 22.7422(8) A, = 98.692(4)°, V = 4762.3 A, Z = 16, Rgt(F) = 0.0397, wRref(F ) = 0.1048, T = 153 K.
7 citations
Cites background from "2-(2-Chloro-phen-yl)-5-methyl-1,3-d..."
...The crystal structures of some similar 1,3dioxanes have been reported [4-6]....
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TL;DR: In this article, a monoclinic C12H14O4 was used for the first time in the treatment of C2/c, where a = 32.6674(8) Å, b = 6.0061(2)Å, c = 23.2786(6)À, α = 90°, β = 103.368(2.368)°, V = 4443.6Å3, Z = 16, Rgt(F) = 0.0459, wRref(F2
Abstract: Abstract C12H14O4, monoclinic, C2/c, a = 32.6674(8) Å, b = 6.0061(2) Å, c = 23.2786(6) Å, α = 90°, β = 103.368(2)°, γ = 90°, V = 4443.6(2) Å3, Z = 16, Rgt(F) = 0.0459, wRref(F2) = 0.1412, T = 298(2) K.
2 citations
TL;DR: In this paper, the authors proposed a monoclinear approach to the problem of monoclonality in the P21/c (no. 14), a = 5.6706(16) Å, b = 32.091(9)Å, c = 6.5636(14)À, β = 123.733(17)°, V = 993.3(5)Á3, Z = 4, Rgt(F) = 0.0359, wRref(F2)= 0
Abstract: Abstract C10H12O5, monoclinic, P21/c (no. 14), a = 5.6706(16) Å, b = 32.091(9) Å, c = 6.5636(14) Å, β = 123.733(17)°, V = 993.3(5) Å3, Z = 4, Rgt(F) = 0.0359, wRref(F2) = 0.0893, T = 296(2) K.
1 citations
TL;DR: In this article, the orthorhombic Pccn is defined as C26H36Cl2O7, orthorHombic, PCCn, a = 14.2010(8) Å, b = 24.4565(15) À, c = 7.8551(5) Ð, V = 2728.1(3) Á3, Z = 4, Rgt(F) = 0.0434, wRref(F2) =0.1291, T = 296(
Abstract: Abstract C26H36Cl2O7, orthorhombic, Pccn, a = 14.2010(8) Å, b = 24.4565(15) Å, c = 7.8551(5) Å, V = 2728.1(3) Å3, Z = 4, Rgt(F) = 0.0434, wRref(F2) = 0.1291, T = 296(2) K.
1 citations
Cites background from "2-(2-Chloro-phen-yl)-5-methyl-1,3-d..."
...The crystal structures of some similar 1,3-dioxanes have been reported [11, 12]....
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TL;DR: In this article, a tetragonal I41/a (no. 88) is presented, where a = 21.24(2) Å, c = 11.1 Å3, Z = 16, Rgt(F) = 0.0595, wRref(F2) =0.1873, T = 296 K.
Abstract: Abstract C12H20O4, tetragonal, I41/a (no. 88), a = 21.24(2) Å, c = 11.24(2) Å, V = 5073.1 Å3, Z = 16, Rgt(F) = 0.0595, wRref(F2) = 0.1873, T = 296 K.
References
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TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
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.
81,116 citations
TL;DR: In this article, the stereoscopic structures of 3,9-di( o -, m - and p -chlorophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecanes were elucidated via high-resolution 1D and 2D NMR techniques.
14 citations
"2-(2-Chloro-phen-yl)-5-methyl-1,3-d..." refers background in this paper
...The crystal structures of some similar 1,3- dioxanes have been reported (Laing et al., 1984; Sun et al., 2010; Wang et al., 2010)....
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