Information card for entry 4021788

Structure parameters

• Formula: C35 H26 O3 S
• Calculated formula: C35 H26 O3 S
• SMILES: S(=O)(=O)(C1=C(c2ccccc2C(=O)C1(c1ccccc1)c1ccccc1)c1ccccc1)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: 10.838 ± 0.008 Å
• b: 11.321 ± 0.008 Å
• c: 11.438 ± 0.007 Å
• α: 109.08 ± 0.04°
• β: 94.84 ± 0.04°
• γ: 95.86 ± 0.03°
• Cell volume: 1309 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1537
• Residual factor for significantly intense reflections: 0.1198
• Weighted residual factors for significantly intense reflections: 0.3556
• Weighted residual factors for all reflections included in the refinement: 0.3764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No