Information card for entry 1503420

Structure parameters

• Formula: C23 H20 O S2
• Calculated formula: C23 H20 O S2
• SMILES: S1Cc2ccccc2C(=O)c2ccccc2CSCc2ccc(cc2)C1
• 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: 9.62 ± 0.003 Å
• b: 12.162 ± 0.003 Å
• c: 16.18 ± 0.004 Å
• α: 90°
• β: 100.708 ± 0.003°
• γ: 90°
• Cell volume: 1860.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0896
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No