Information card for entry 7114118

Structure parameters

• Formula: C22 H18 O2 S2
• Calculated formula: C22 H18 O2 S2
• SMILES: S1C(=C(C(=O)/C=C/c2ccccc2)C(=O)/C=C/c2ccccc2)SCC1
• Title of publication: Highly facile and stereoselective intramolecular [2+2]photocycloadditions of bis(alkenoyl)ketenedithioacetals
• Authors of publication: Joseph, Bubbly K.; Verghese, Babu; Sudarsanakumar, C.; Deepa, S.; Viswam, Dhanya; Chandran, Prakash; Asokan, C. V.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 736
• a: 8.998 ± 0.004 Å
• b: 16.579 ± 0.006 Å
• c: 13.372 ± 0.006 Å
• α: 90°
• β: 106.5°
• γ: 90°
• Cell volume: 1912.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No