Information card for entry 4106580

Structure parameters

• Common name: frojb01
• Formula: C19 H25 N O2
• Calculated formula: C19 H25 N O2
• SMILES: O=C1[C@](O)([C@H](C=C1CCc1ccccc1)CN1CCCC1)C.O=C1[C@@](O)([C@@H](C=C1CCc1ccccc1)CN1CCCC1)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: 6.3098 ± 0.0006 Å
• b: 8.9274 ± 0.0009 Å
• c: 14.807 ± 0.0015 Å
• α: 84.292 ± 0.002°
• β: 87.09 ± 0.002°
• γ: 78.703 ± 0.002°
• Cell volume: 813.45 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0684
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No