Information card for entry 7157617

Structure parameters

• Formula: C33 H24 Br2 Cl3 N2 O5
• Calculated formula: C33 H24 Br2 Cl3 N2 O5
• SMILES: Brc1nc([C@@H]2[C@]3(Oc4c(C3=O)cccc4)[C@@H]([C@]3(Oc4c(C3=O)cccc4)[C@@](O)([C@@H]2C)C)c2nc(Br)ccc2)ccc1.ClC(Cl)Cl.Brc1nc([C@H]2[C@@]3(Oc4c(C3=O)cccc4)[C@H]([C@@]3(Oc4c(C3=O)cccc4)[C@](O)([C@H]2C)C)c2nc(Br)ccc2)ccc1.ClC(Cl)Cl
• Title of publication: One-pot construction of dispirocyclohexanes via K₂CO₃-mediated desulfonylative Michael-Michael-aldol (2 + 2 + 2) annulation of sulfonyl 2-pyridyl flavanones and methylketones.
• Authors of publication: Chang, Meng-Yang; Chen, Kuan-Ting; Chen, Han-Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 32
• Pages of publication: 6297 - 6311
• a: 10.533 ± 0.0004 Å
• b: 26.861 ± 0.0011 Å
• c: 12.2233 ± 0.0005 Å
• α: 90°
• β: 115.334 ± 0.001°
• γ: 90°
• Cell volume: 3125.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0531
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No