Information card for entry 7157613

Structure parameters

• Formula: C31 H23 N2 O5
• Calculated formula: C31 H23 N2 O5
• SMILES: O1[C@@]2(C(=O)c3ccccc13)[C@H]([C@@]1(Oc3c(C1=O)cccc3)[C@@H](c1ncccc1)C[C@@]2(O)C)c1ncccc1.O1[C@]2(C(=O)c3ccccc13)[C@@H]([C@]1(Oc3c(C1=O)cccc3)[C@H](c1ncccc1)C[C@]2(O)C)c1ncccc1
• 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: 11.8834 ± 0.0007 Å
• b: 8.8469 ± 0.0005 Å
• c: 23.6723 ± 0.0012 Å
• α: 90°
• β: 91.109 ± 0.002°
• γ: 90°
• Cell volume: 2488.2 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No