Information card for entry 7132698

Structure parameters

• Formula: C24 H26 O5 S
• Calculated formula: C24 H26 O5 S
• SMILES: s1c([C@@H]2[C@H]3[C@H](O[C@H](C(=C3)c3ccccc3)CC)C(C2)(C(=O)OC)C(=O)OC)ccc1.s1c([C@H]2[C@@H]3[C@@H](O[C@@H](C(=C3)c3ccccc3)CC)C(C2)(C(=O)OC)C(=O)OC)ccc1
• Title of publication: Iron-catalyzed cascade C-C/C-O bond formation of 2,4-dienals with donor-acceptor cyclopropanes: access to functionalized hexahydrocyclopentapyrans.
• Authors of publication: Mishra, Manmath; Verma, Kshitiz; Banerjee, Sonbidya; Punniyamurthy, Tharmalingam
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 20
• Pages of publication: 2788 - 2791
• a: 10.416 ± 0.004 Å
• b: 19.09 ± 0.008 Å
• c: 11.659 ± 0.005 Å
• α: 90°
• β: 113.372 ± 0.013°
• γ: 90°
• Cell volume: 2128.1 ± 1.5 ų
• Cell temperature: 137 K
• Ambient diffraction temperature: 137 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No