Information card for entry 1542497

Structure parameters

• Chemical name: <i>syn</i>-6,15-Dihydroxy-2,11-dithia[3.3]metacyclophane ethyl acetate monosolvate
• Formula: C20 H24 O4 S2
• Calculated formula: C20 H24 O4 S2
• SMILES: C1c2cc(cc(CSCc3cc(cc(CS1)c3)O)c2)O.CC(=O)OCC
• Title of publication: <i>syn</i>-6,15-Dihydroxy-2,11-dithia[3.3]metacyclophane ethyl acetate monosolvate
• Authors of publication: Moriguchi, Tetsuji; Miyamoto, Daisuke; Jalli, Ventakaprasad; Yoza, Kenji; Tsuge, Akihiko
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x160082
• a: 12.1691 ± 0.0009 Å
• b: 13.1263 ± 0.001 Å
• c: 12.275 ± 0.0009 Å
• α: 90°
• β: 99.818 ± 0.001°
• γ: 90°
• Cell volume: 1932 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes