Information card for entry 4021786

Structure parameters

• Formula: C33 H30 O3 S
• Calculated formula: C33 H30 O3 S
• SMILES: S(=O)(=O)(C1=C([C@]2(O[C@@]1(c1c2cccc1)c1ccccc1)c1ccccc1)CCCC)c1ccc(cc1)C.S(=O)(=O)(C1=C([C@@]2(O[C@]1(c1c2cccc1)c1ccccc1)c1ccccc1)CCCC)c1ccc(cc1)C
• Title of publication: Rearrangements of the Diels-Alder Cycloadducts Obtained from Acetylenic Sulfones and 1,3-Diphenylisobenzofuran
• Authors of publication: Thomas G. Back; Masood Parvez; Huimin Zhai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5254 - 5259
• a: 8.1665 ± 0.0012 Å
• b: 12.191 ± 0.003 Å
• c: 25.975 ± 0.006 Å
• α: 90°
• β: 94.916 ± 0.014°
• γ: 90°
• Cell volume: 2576.5 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No