Information card for entry 2009733

Structure parameters

• Formula: C11 H11 N O2 S3
• Calculated formula: C11 H11 N O2 S3
• SMILES: COC(=O)CCSSc1nc2c(s1)cccc2
• Title of publication: Methyl 3-(1,3-benzothiazol-2-yldithio)propanoate, C~11~H~11~NO~2~S~3~
• Authors of publication: Krüger, P.; Kustos, M.; Steudel, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 767 - 769
• a: 8.31 ± 0.002 Å
• b: 16.473 ± 0.007 Å
• c: 10.32 ± 0.005 Å
• α: 90°
• β: 113.6 ± 0.03°
• γ: 90°
• Cell volume: 1294.6 ± 0.9 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0422
• Goodness-of-fit parameter for significantly intense reflections: 0.89
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No