Information card for entry 4038127

Structure parameters

• Formula: C17 H21 N O3
• Calculated formula: C17 H21 N O3
• SMILES: N1(C(=O)[C@@H]2[C@@H]([C@]34[C@H](CCCC3)[C@@]2(CC\4=C/C=O)C)C1=O)C.N1(C(=O)[C@H]2[C@H]([C@@]34[C@@H](CCCC3)[C@]2(CC\4=C/C=O)C)C1=O)C
• Title of publication: One-Pot Access to 1,7a-Dihydro-1,3a-ethano-indene and 1,8a-Dihydro-1,3a-ethano-azulene Skeletons by a Sequential Gold(I)-Catalyzed Propargyl Claisen Rearrangement/Nazarov Cyclization/[4+2] Cycloaddition Reaction.
• Authors of publication: Rinaldi, Antonia; Langé, Vittoria; Scarpi, Dina; Occhiato, Ernesto G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 5078 - 5086
• a: 8.3484 ± 0.0009 Å
• b: 8.596 ± 0.0008 Å
• c: 10.5662 ± 0.0008 Å
• α: 94.799 ± 0.007°
• β: 97.856 ± 0.007°
• γ: 97.882 ± 0.008°
• Cell volume: 739.98 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1385
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.3109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No