Information card for entry 2001249

Structure parameters

• Formula: C21 H24 O2 S2
• Calculated formula: C21 H24 O2 S2
• SMILES: O=C(c1c2CSCc3cccc(CSCc1ccc2)c3)OC(C)(C)C
• Title of publication: 2,11-Dithia[3.3]metacyclophane-9-carboxylic acid <i>tert</i>-butyl ester
• Authors of publication: Albert, B.; Jansen, M.; Güther, R.; Vögtle, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 2002 - 2003
• a: 13.317 ± 0.005 Å
• b: 7.624 ± 0.001 Å
• c: 19.965 ± 0.008 Å
• α: 90°
• β: 104.15 ± 0.02°
• γ: 90°
• Cell volume: 1965.5 ± 1.1 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No