Information card for entry 7159241

Structure parameters

• Formula: C35 H35 Cl O5 S
• Calculated formula: C35.5 H36.5 Cl O5.5 S
• SMILES: O=S(=O)(c1ccccc1)[C@@]1(OC(=O)c2ccccc12)[C@@H](c1ccc(Cl)cc1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C.Clc1ccc([C@@H]([C@]2(S(=O)(=O)c3ccccc3)OC(=O)c3c2cccc3)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc1.OC
• Title of publication: Addition of sulfonylphthalides to <i>para</i>-quinone methides: Selective 1,6-additions and oxidative annulations.
• Authors of publication: Gond, Kavyashree Kuppayya; Maddani, Mahagundappa Rachappa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 12
• Pages of publication: 2504 - 2508
• a: 11.4676 ± 0.0018 Å
• b: 23.735 ± 0.004 Å
• c: 24.998 ± 0.003 Å
• α: 90°
• β: 92.236 ± 0.003°
• γ: 90°
• Cell volume: 6798.9 ± 1.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0813
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No