Information card for entry 7114119

Structure parameters

• Formula: C22 H18 O2 S2
• Calculated formula: C22 H18 O2 S2
• SMILES: S1/C(=C2\C(=O)[C@@H]3[C@H](C2=O)[C@H]([C@H]3c2ccccc2)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: 31.6 ± 0.007 Å
• b: 5.6302 ± 0.0012 Å
• c: 10.199 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1814.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No