Information card for entry 2237773

Structure parameters

• Common name: ({[(Carboxymethyl)sulfanyl](2-hydroxyphenyl)methyl}sulfanyl)acetic acid
• Chemical name: 4-(2-Hydroxyphenyl)-3,5-dithiaheptanedioic acid
• Formula: C11 H12 O5 S2
• Calculated formula: C11 H12 O5 S2
• SMILES: OC(=O)CSC(c1ccccc1O)SCC(=O)O
• Title of publication: 4-(2-Hydroxyphenyl)-3,5-dithiaheptanedioic acid
• Authors of publication: Ravichandran, K.; Manikannan, R.; Muthusubramanian, S.; Ramesh, P.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o893
• a: 7.2465 ± 0.0001 Å
• b: 7.6533 ± 0.0001 Å
• c: 12.0141 ± 0.0002 Å
• α: 101.094 ± 0.002°
• β: 99.129 ± 0.001°
• γ: 102.39 ± 0.002°
• Cell volume: 624.568 ± 0.018 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes