Information card for entry 7159066

Structure parameters

• Formula: C40 H36 O5 S2
• Calculated formula: C40 H36 O5 S2
• SMILES: S(=O)(=O)(c1ccc(C)cc1)[C@]12c3ccccc3[C@H]3[C@@H]([C@H]3[C@@H]2[C@@H]1c1ccccc1CS(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1.S(=O)(=O)(c1ccc(C)cc1)[C@@]12c3ccccc3[C@@H]3[C@H]([C@@H]3[C@H]2[C@H]1c1ccccc1CS(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1
• 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: 10.1215 ± 0.0003 Å
• b: 12.73 ± 0.0003 Å
• c: 13.7066 ± 0.0004 Å
• α: 76 ± 0.002°
• β: 76.377 ± 0.003°
• γ: 83.538 ± 0.002°
• Cell volume: 1662.49 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No