Information card for entry 2012226

Structure parameters

• Formula: C28 H28 Cl N O4 S
• Calculated formula: C28 H28 Cl N O4 S
• SMILES: s1c(c(c2ccc(O)cc12)C(=O)c1ccc(OCC[NH+]2CCCCC2)cc1)c1ccc(O)cc1.[Cl-]
• Title of publication: 1-(2-{4-[6-Hydroxy-2-(4-hydroxyphenyl)benzo[<i>b</i>]thiol-3-ylcarbonyl]phenoxy}ethyl)piperidinium chloride
• Authors of publication: Vega, Daniel; Fernández, Daniel; Ellena, Javier A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1092 - 1094
• a: 13.4836 ± 0.0003 Å
• b: 13.1345 ± 0.0003 Å
• c: 14.6532 ± 0.0003 Å
• α: 90°
• β: 102.057 ± 0.0013°
• γ: 90°
• Cell volume: 2537.84 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes