Abstract
The title molecule, C13H17ClN3OS+·Br−, consists of benzene and pyrrolidine rings and an S–C(NHCH3)2 group. The central C—N bond lengths in the S–C(NHCH3)2 fragment indicate partial double-bond character. Molecules are interconnected into chains by N—H⋯Br hydrogen bonds and the chains are linked into pairs by weak C—H⋯Br hydrogen bonds.
Highlights
Molecules are interconnected into chains by N—H Br hydrogen bonds and the chains are linked into pairs by weak C—H Br hydrogen bonds
In our previous papers we have discussed the reactivity of the title structure (Sedlák et al, 2002, 2003; Hanusek et al, 2004)
Symmetry codes: (i) x, y−1, z; (ii) −x+1, y−1/2, −z+1/2; (iii) −x+1, y+1/2, −z+1/2
Summary
H atoms treated by a mixture of independent and constrained refinement max = 0.74 e Å3. Legiı 565, Pardubice 532 10, Czech Republic. R factor = 0.048; wR factor = 0.114; data-to-parameter ratio = 18.3. Cg1 is the centroid of the C5–C10 ring. Symmetry codes: (i) x; y 1; z; (ii) x þ 1; y 12; z þ 12; (iii) x þ 1; y þ 12; z þ 12. The title molecule, C13H17ClN3OS+Br, consists of benzene and pyrrolidine rings and an S–C(NHCH3) group. C—N bond lengths in the S–C(NHCH3) fragment indicate partial double-bond character. Molecules are interconnected into chains by N—H Br hydrogen bonds and the chains are linked into pairs by weak C—H Br hydrogen bonds. Data collection: COLLECT (Hooft, 1998) and DENZO (Otwinowski and Minor, 1997); cell refinement: COLLECT and DENZO; data reduction: COLLECT and DENZO; program(s) used to solve structure: SIR92 (Altomare et al, 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
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.
