Information card for entry 7159067

Structure parameters

• Formula: C33 H30 O3 S
• Calculated formula: C33 H30 O3 S
• SMILES: S(=O)(=O)([C@@]12[C@@H]([C@@H]1[C@H]1[C@H](c3ccccc3)[C@H]1c1ccccc21)c1c(cccc1)COCC)c1ccccc1.S(=O)(=O)([C@]12[C@H]([C@H]1[C@@H]1[C@@H](c3ccccc3)[C@@H]1c1ccccc21)c1c(cccc1)COCC)c1ccccc1
• 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: 13.4129 ± 0.0003 Å
• b: 9.4208 ± 0.0002 Å
• c: 20.8615 ± 0.0004 Å
• α: 90°
• β: 99.682 ± 0.002°
• γ: 90°
• Cell volume: 2598.52 ± 0.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No