Information card for entry 7156671

Structure parameters

• Chemical name: (2R,3R,3aR,9bR)-3a-(2-oxo-2-phenylethyl)-3-phenyl-3,3a,4',5'-tetrahydro-1H,2'H-spiro[chromeno[4,3-b]pyrrole-2,3'-furan]-2',4(9bH)-dione
• Formula: C29 H25 Cl2 N O5
• Calculated formula: C29 H25 Cl2 N O5
• Title of publication: α,β-Unsaturated butenolides in an organocatalytic doubly annulative cascade for the preparation of 3,4-dihydrocoumarins.
• Authors of publication: Kowalczyk-Dworak, Dorota; Albrecht, Łukasz
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2624 - 2628
• a: 11.4706 ± 0.0001 Å
• b: 12.9944 ± 0.0001 Å
• c: 17.0882 ± 0.0001 Å
• α: 90°
• β: 95.055 ± 0.001°
• γ: 90°
• Cell volume: 2537.15 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No