Information card for entry 1503421

Structure parameters

• Formula: C23 H20 O5 S2
• Calculated formula: C23 H20 O5 S2
• SMILES: S1(=O)(=O)Cc2ccccc2C(=O)c2c(CS(=O)(=O)Cc3ccc(C1)cc3)cccc2
• Title of publication: An in-ketocyclophane.
• Authors of publication: Qin, Qian; Mague, Joel T.; Pascal, Jr, Robert A
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 928 - 930
• a: 20.0117 ± 0.0015 Å
• b: 10.0091 ± 0.0009 Å
• c: 10.6634 ± 0.0009 Å
• α: 90°
• β: 115.921 ± 0.002°
• γ: 90°
• Cell volume: 1921 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No