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(1S,3'S,3a'R,6'S)-6'-(2-Chloro-phen-yl)-3'-[(2R,3S)-1-(4-meth-oxy-phen-yl)-4-oxo-3-phenyl-azetidin-2-yl]-2-oxo-3',3'a,4',6'-tetra-hydro-2H,2'H-spiro-[ace-naphthyl-ene-1,1'-pyrrolo-[1,2-c][1,3]thia-zole]-2',2'-dicarbo-nitrile.

ABSTRACT: The mol-ecular conformation of the title compound, C41H29ClN4O3S, is stabilized by intra-molecular C-H?O and C-H?Cl hydrogen bonds. The thia-zole ring adopts an envelope conformation with the N atom as the flap, while the pyrrolidine ring has a twisted conformation on the N-C bond involving the spiro C atom. The ? la-ctam ring makes dihedral angles of 39.74?(15) and 16.21?(16)° with the mean planes of the thia-zole and pyrrolidine rings, respectively. The thia-zole ring mean plane makes dihedral angles of 23.79?(13) and 70.88?(13) ° with the pyrrolidine and cyclo-pentane rings, respectively, while the pyrrolidine ring makes a dihedral angle of 85.63?(13)° with the cyclo-pentane ring. The O atom attached to the ? la-ctam ring deviates from its mean plane by 0.040?(2)?Å, while the O atom attached to the cyclo-pentane ring deviates from its mean plane by 0.132?(2)?Å. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming chains along [010], and C-H?? and ?-? inter-actions [centroid-centroid distance = 3.6928?(17)?Å].

SUBMITTER: Devi SK 

PROVIDER: S-EPMC3648279 | biostudies-other | 2013 May

REPOSITORIES: biostudies-other

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(1S,3'S,3a'R,6'S)-6'-(2-Chloro-phen-yl)-3'-[(2R,3S)-1-(4-meth-oxy-phen-yl)-4-oxo-3-phenyl-azetidin-2-yl]-2-oxo-3',3'a,4',6'-tetra-hydro-2H,2'H-spiro-[ace-naphthyl-ene-1,1'-pyrrolo-[1,2-c][1,3]thia-zole]-2',2'-dicarbo-nitrile.

Devi Seenivasan Karthiga SK   Srinivasan Thothadri T   Rajesh Raju R   Raghunathan Raghavachary R   Velmurugan Devadasan D  

Acta crystallographica. Section E, Structure reports online 20130417 Pt 5

The mol-ecular conformation of the title compound, C41H29ClN4O3S, is stabilized by intra-molecular C-H⋯O and C-H⋯Cl hydrogen bonds. The thia-zole ring adopts an envelope conformation with the N atom as the flap, while the pyrrolidine ring has a twisted conformation on the N-C bond involving the spiro C atom. The β la-ctam ring makes dihedral angles of 39.74 (15) and 16.21 (16)° with the mean planes of the thia-zole and pyrrolidine rings, respectively. The thia-zole ring mean plane makes dihedral  ...[more]