Abstract
There are two independent molecules, A and B, in the asymmetric unit of the title compound, C15H17ClO2S, in each of which the cyclohexyl ring adopts a chair conformation. The benzofuran units in each molecule are essentially planar, with mean deviations from a least-squares plane defined by the nine constituent ring atoms of 0.006 (2) Å for A and 0.011 (2) Å for B. In the crystal, molecules are linked by weak intermolecular C—H⋯O and C—H⋯π interactions and by two I⋯O contacts [I⋯O = 3.079 (2) and 3.017 (2) Å].
Highlights
There are two independent molecules, A and B, in the asymmetric unit of the title compound, C15H17ClO2S, in each of which the cyclohexyl ring adopts a chair conformation
As a part of our ongoing study of the substituent effect on the solid state structures of 3-cyclohexylsulfinyl-5halo-2-methyl-1-benzofuran analogues (Choi et al, 2011), we report on the molecular and crystal structures of the title compound
In the crystal packing (Fig. 2), the B molecules are linked by weak intermolecular C—H···O hydrogen bonds between a methyl H atom and the O atom of the S═O unit (Table 1; C24—H24A···O4i), and by intermolecular C—H···π interactions between a cyclohexyl H atom and the furan ring
Summary
Refinement a Department of Chemistry, Dongeui University, San 24 Kaya-dong Busanjin-gu, Busan 614-714, Republic of Korea, and bDepartment of Chemistry, Pukyong. R factor = 0.031; wR factor = 0.077; data-to-parameter ratio = 22.0. Cg is the centroid of the C16/C17/C22/O3/C23 furan ring. There are two independent molecules, A and B, in the asymmetric unit of the title compound, C15H17ClO2S, in each of which the cyclohexyl ring adopts a chair conformation. The benzofuran units in each molecule are essentially planar, with mean deviations from a least-squares plane defined by the nine constituent ring atoms of 0.006 (2) Å for A and. Molecules are linked by weak intermolecular C—H O and C—H interactions and by two I O contacts [I O = 3.079 (2) and 3.017 (2) Å]. Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998); software used to prepare material for publication: SHELXL97
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Acta Crystallographica Section E Structure Reports Online
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
