Information card for entry 4114700

Structure parameters

• Chemical name: 3a-Hydroxy-6-oxo-3-phenyl-1,3a,4,5,6,6a-hexahydropentalene -2-carboxylic acid amide
• Formula: C15 H15 N O3
• Calculated formula: C15 H15 N O3
• SMILES: O=C(N)C1=C([C@@]2(O)CCC(=O)[C@H]2C1)c1ccccc1.O=C(N)C1=C([C@]2(O)CCC(=O)[C@@H]2C1)c1ccccc1
• Title of publication: Three-Component Cycloadditions: The First Transition Metal-Catalyzed [5+2+1] Cycloaddition Reactions
• Authors of publication: Paul A. Wender; Gabriel G. Gamber; Robert D. Hubbard; Lei Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 2876 - 2877
• a: 9.498 ± 0.001 Å
• b: 22.5 ± 0 Å
• c: 23.48 ± 0 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5017.8 ± 0.5 ų
• Cell temperature: 273.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.624
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No