Information card for entry 7155105

Structure parameters

• Chemical name: (R,E)-2-(1-oxo-1-phenylpropan-2-ylidene)-4-phenyl-1,10b-dihydro-2H,5H-pyrano[3,4-c]chromen-5-one
• Formula: C27 H20 O4
• Calculated formula: C27 H20 O4
• SMILES: O1c2ccccc2[C@@H]2C(=C(OC(=C(\C(=O)c3ccccc3)C)\C2)c2ccccc2)C1=O
• Title of publication: Highly enantioselective synthesis of dihydrocoumarin-fused dihydropyrans via the phosphine-catalyzed [4 + 2] annulation of allenones with 3-aroylcoumarins.
• Authors of publication: Han, Xiaoyu; Ni, Huanzhen; Chan, Wai-Lun; Gai, Xikun; Wang, Yongjiang; Lu, Yixin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 5059 - 5064
• a: 10.0372 ± 0.0004 Å
• b: 13.0997 ± 0.0005 Å
• c: 15.0079 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1973.3 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No