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(3aR,8bR)-3a,8b-Dihy-droxy-1-(4-meth-oxy-phen-yl)-2-methyl-sulfan-yl-3-nitro-1,8b-di-hydro-indeno-[1,2-b]pyrrol-4(3aH)-one.

ABSTRACT: In the title compound, C19H16N2O6S, the pyrrolidine ring adopts a twisted conformation with puckering parameters q 2 = 0.088?(3)?Å and ?2 = 61.5?(14)°. The cyclo-pentane ring adopts a twisted conformation with puckering parameters q 2 = 0.099?(2)?Å and ?2 = 242.8?(14)°. A weak intra-molecular O-H?O inter-action occurs. In the crystal, pairs of C-H?O inter-actions generate dimers with graph-set motif R 2 (2)(24) and they are interconnected by pairs of O-H?O hydrogen bonds, which link the mol-ecules into inversion dimers with graph-set motif R 2 (2)(10).

SUBMITTER: Nagalakshmi RA

PROVIDER: S-EPMC3885090 | biostudies-other | 2013 Nov

REPOSITORIES: biostudies-other

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(3aR,8bR)-3a,8b-Dihy-droxy-1-(4-meth-oxy-phen-yl)-2-methyl-sulfan-yl-3-nitro-1,8b-di-hydro-indeno-[1,2-b]pyrrol-4(3aH)-one.

Nagalakshmi R A RA Suresh J J Jeyachandran V V Kumar R Ranjith RR Lakshman P L Nilantha PL

Acta crystallographica. Section E, Structure reports online 20131130 Pt 12

In the title compound, C19H16N2O6S, the pyrrolidine ring adopts a twisted conformation with puckering parameters q 2 = 0.088 (3) Å and Φ2 = 61.5 (14)°. The cyclo-pentane ring adopts a twisted conformation with puckering parameters q 2 = 0.099 (2) Å and Φ2 = 242.8 (14)°. A weak intra-molecular O-H⋯O inter-action occurs. In the crystal, pairs of C-H⋯O inter-actions generate dimers with graph-set motif R 2 (2)(24) and they are interconnected by pairs of O-H⋯O hydrogen bonds, which link the mol-ecul ...[more]

PMID: 24454266

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Project description:The crystal structure of the title compound, C(15)H(14)O(6)·H(2)O, has been redetermined from single-crystal X-ray data. The structure was originally determined by Peet et al. [J. Heterocycl. Chem. (1995), 32, 33-41] but the atomic coordinates were not reported or deposited in the Cambridge Structural Database. The ethyl substituent is disordered over two sites with refined occupancies of 0.815?(6) and 0.185?(6). The indeno group is almost planar [maximum deviation 0.0922?(14)?Å] and makes an angle of 68.81?(4)° with the furan ring. The fused ring molecules are assembled in pairs by intermolecular O-H?O hydrogen bonds. The resulting dimers are also hydrogen bonded to the water molecules, forming double-stranded chains running along the a axis.

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