Information card for entry 7157616

Structure parameters

• Formula: C33 H28 Br2 N2 O6
• Calculated formula: C33 H28 Br2 N2 O6
• SMILES: Brc1nc([C@@H]2[C@]3(Oc4c(C3=O)cc(cc4)C)[C@@H]([C@]3(Oc4c(C3=O)cc(C)cc4)[C@@](O)(C2)C)c2nc(Br)ccc2)ccc1.Brc1nc(ccc1)[C@H]1[C@@]2(Oc3c(C2=O)cc(C)cc3)[C@H]([C@@]2(Oc3c(cc(C)cc3)C2=O)[C@](O)(C1)C)c1nc(Br)ccc1.O.O
• 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: 13.3171 ± 0.0006 Å
• b: 15.1045 ± 0.0007 Å
• c: 16.7543 ± 0.0006 Å
• α: 77.235 ± 0.002°
• β: 76.167 ± 0.002°
• γ: 67.821 ± 0.003°
• Cell volume: 2998 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No