Information card for entry 7126263

Structure parameters

• Formula: C42 H50 O4 S
• Calculated formula: C42 H50 O4 S
• SMILES: OC1=C(S(=O)(=O)c2ccc(cc2)C)[C@@H](C2([C@H](C1(C)C)c1ccccc1)C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)c1c(cc(cc1)C)C.OC1=C(S(=O)(=O)c2ccc(cc2)C)[C@H](C2([C@@H](C1(C)C)c1ccccc1)C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)c1c(cc(cc1)C)C
• Title of publication: 1,6-Conjugate addition initiated formal [4+2] annulation of p-quinone methides with sulfonyl allenols: a unique access to spiro[5.5]undeca-1,4-dien-3-one scaffolds.
• Authors of publication: Ghotekar, Ganesh S.; Shirsath, Sachin R.; Shaikh, Aslam C.; Muthukrishnan, M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 37
• Pages of publication: 5022 - 5025
• a: 17.0878 ± 0.0007 Å
• b: 10.7963 ± 0.0004 Å
• c: 21.0437 ± 0.0009 Å
• α: 90°
• β: 109.074 ± 0.002°
• γ: 90°
• Cell volume: 3669.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No