Information card for entry 4029607

Structure parameters

• Chemical name: 5-(2-acetyl-1,2-dihydrophthalazin-1-yl)furan-2(5H)-one
• Formula: C14 H12 N2 O3
• Calculated formula: C14 H12 N2 O3
• SMILES: O1[C@H]([C@H]2N(N=Cc3c2cccc3)C(=O)C)C=CC1=O.O1[C@@H]([C@@H]2N(N=Cc3c2cccc3)C(=O)C)C=CC1=O
• Title of publication: Diastereoselective Three-Component Vinylogous Mannich Reaction of Nitrogen Heterocycles, Acyl/Sulfonyl Chlorides, and Silyloxyfurans/pyrroles.
• Authors of publication: Janody, Simon; Hermange, Philippe; Retailleau, Pascal; Thierry, Josiane; Dodd, Robert H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5673 - 5683
• a: 8.1942 ± 0.0002 Å
• b: 14.4078 ± 0.0005 Å
• c: 10.1791 ± 0.0007 Å
• α: 90°
• β: 96.39 ± 0.007°
• γ: 90°
• Cell volume: 1194.28 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No