Acta Crystallographica Section C

Volume 67, Part 5 (May 2011)

organic compounds

 

2-(Benzoylsulfanyl)acetic acid and 2,5-dioxopyrrolidin-1-yl 2-(benzoylsulfanyl)acetate by powder X-ray diffraction studies

M. Rukiah and M. Al-Ktaifani

Abstract: The structures of the title compounds, C₉H₈O₃S, (I), and C₁₃H₁₁NO₅S, (II), were determined by X-ray powder diffraction. Both were solved using the direct-space parallel tempering algorithm and refined using the Rietveld method. In (I), the C-S-C bond angle is slightly smaller than normal, indicating more p character in the bonding orbitals of the S atom. The carboxylic acid group joins across an inversion centre to form a dimer. The crystal packing includes a weak C-HO hydrogen bond between an aromatic C-H group and a carboxylic acid O atom to form a two-dimensional network parallel to (10). The C-S-C bond angle in (II) is larger than its counterpart in (I), indicating that the S atom of (II) has less p character in its bonding orbitals than that of (I), according to Bent's rule. The crystal structure of (II) includes weak C-HO hydrogen bonds between the H atoms of the methylene groups and carbonyl O atoms, forming a three-dimensional network.

Formula: C₉H₈O₃S and C₁₃H₁₁NO₅S

	Rietveld powder data file (CIF format) (398.3 kbytes) [ doi:10.1107/S0108270111010328/sk3399Isup2.rtv ] Contains datablock I
	Rietveld powder data file (CIF format) (442.8 kbytes) [ doi:10.1107/S0108270111010328/sk3399IIsup3.rtv ] Contains datablock I

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