Information card for entry 7159065

Structure parameters

• Formula: C39 H33 F O4 S2
• Calculated formula: C39 H33 F O4 S2
• SMILES: S(=O)(=O)([C@@]12[C@@H]([C@@H]1[C@H]1[C@H](c3ccc(F)cc3)[C@H]1c1ccccc21)c1ccccc1CS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C.S(=O)(=O)([C@]12[C@H]([C@H]1[C@@H]1[C@@H](c3ccc(F)cc3)[C@@H]1c1ccccc21)c1ccccc1CS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Sequential condensation and double desulfonylative cyclopropanation of 1,2-bis(sulfonylmethyl)arenes with 3-arylacroleins: access to biscyclopropane-fused tetralins.
• Authors of publication: Hsueh, Nai-Chen; Wang, Yu-Han; Chang, Meng-Yang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 1206 - 1221
• a: 10.0372 ± 0.0002 Å
• b: 13.1158 ± 0.0002 Å
• c: 13.3176 ± 0.0003 Å
• α: 70.533 ± 0.002°
• β: 77.497 ± 0.002°
• γ: 82.641 ± 0.001°
• Cell volume: 1610.8 ± 0.06 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No