Information card for entry 7157619

Structure parameters

• Formula: C31 H22 Cl2 N2 O5
• Calculated formula: C31 H22 Cl2 N2 O5
• SMILES: Clc1nc([C@H]2[C@@]3(Oc4c(C3=O)cccc4)[C@H]([C@@]3(Oc4c(C3=O)cccc4)[C@](O)(C2)C)c2nc(Cl)ccc2)ccc1.Clc1nc([C@@H]2[C@]3(Oc4c(C3=O)cccc4)[C@@H]([C@]3(Oc4c(C3=O)cccc4)[C@@](O)(C2)C)c2nc(Cl)ccc2)ccc1
• 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: 10.8001 ± 0.0006 Å
• b: 11.3693 ± 0.0006 Å
• c: 13.4193 ± 0.0005 Å
• α: 89.11 ± 0.004°
• β: 67.91 ± 0.004°
• γ: 68.542 ± 0.005°
• Cell volume: 1406.67 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1426
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No