Information card for entry 7157615

Structure parameters

• Formula: C39 H28 N2 O5
• Calculated formula: C39 H28 N2 O5
• SMILES: [C@]1([C@@]2([C@H]([C@@]3([C@H](C1)c1ccccn1)C(=O)c1ccc4ccccc4c1O3)c1ccccn1)C(=O)c1ccc3ccccc3c1O2)(C)O.[C@@]1([C@]2([C@@H]([C@]3([C@@H](C1)c1ccccn1)C(=O)c1ccc4ccccc4c1O3)c1ccccn1)C(=O)c1ccc3ccccc3c1O2)(C)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: 13.89 ± 0.0007 Å
• b: 16.8786 ± 0.0009 Å
• c: 17.2527 ± 0.0009 Å
• α: 64.295 ± 0.002°
• β: 88.306 ± 0.002°
• γ: 73.213 ± 0.002°
• Cell volume: 3467.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No