Information card for entry 2011350

Structure parameters

• Formula: C15 H20 O4 S2
• Calculated formula: C15 H20 O4 S2
• SMILES: S1c2c(=O)c(SCCOCCOCCOCC1)cccc2
• Title of publication: 5,8,11-Trioxa-2,14-dithiabicyclo[13.4.1]icosa-1(19),15,17-trien-20-one
• Authors of publication: Kubo, Kanji; Mori, Akira; Kato, Nobuo; Takeshita, Hitoshi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: e396 - e397
• a: 9.682 ± 0.005 Å
• b: 18.654 ± 0.005 Å
• c: 8.977 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1621.3 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes