Information card for entry 4106582

Structure parameters

• Common name: frojb05
• Formula: C18 H23 N O2
• Calculated formula: C18 H23 N O2
• SMILES: O[C@@]1(C(=O)C(=C[C@H]1CNCC=C)CCc1ccccc1)C.O[C@]1(C(=O)C(=C[C@@H]1CNCC=C)CCc1ccccc1)C
• Title of publication: Conjugate Addition-Initiated Nazarov Cyclization
• Authors of publication: Joshua L. Brooks; Patrick A. Caruana; Alison J. Frontier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12454 - 12457
• a: 20.782 ± 0.002 Å
• b: 6.3342 ± 0.0008 Å
• c: 24.168 ± 0.003 Å
• α: 90°
• β: 93.654 ± 0.002°
• γ: 90°
• Cell volume: 3174.9 ± 0.6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No