Information card for entry 1511920

Structure parameters

• Common name: Coumarin
• Formula: C24 H18 O2
• Calculated formula: C24 H18 O2
• SMILES: o1c(=O)c2c(c3c1cccc3)C[C@@H]([C@H]2c1ccccc1)c1ccccc1.o1c(=O)c2c(c3c1cccc3)C[C@H]([C@@H]2c1ccccc1)c1ccccc1
• Title of publication: NHC-Catalyzed Reaction of Enals with Hydroxy Chalcones: Diastereoselective Synthesis of Functionalized Coumarins.
• Authors of publication: Bhunia, Anup; Patra, Atanu; Puranik, Vedavati G.; Biju, Akkattu T.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1756 - 1759
• a: 12.9452 ± 0.0006 Å
• b: 8.9427 ± 0.0004 Å
• c: 31.393 ± 0.002 Å
• α: 90°
• β: 101.747 ± 0.0008°
• γ: 90°
• Cell volume: 3558.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No