Information card for entry 4101494

Structure parameters

• Formula: C15 H18 N2 O
• Calculated formula: C15 H18 N2 O
• SMILES: O=C1N2N([C@@H](c3ccccc3)CC(=C)C2)[C@@H](C1)C.O=C1N2N([C@H](c3ccccc3)CC(=C)C2)[C@H](C1)C
• Title of publication: Palladium-catalyzed [3 + 3] cycloaddition of trimethylenemethane with azomethine imines.
• Authors of publication: Shintani, Ryo; Hayashi, Tamio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 19
• Pages of publication: 6330 - 6331
• a: 7.076 ± 0.005 Å
• b: 7.693 ± 0.005 Å
• c: 12.82 ± 0.01 Å
• α: 77.94 ± 0.03°
• β: 84.96 ± 0.03°
• γ: 75.35 ± 0.03°
• Cell volume: 659.7 ± 0.8 ų
• Cell temperature: 123.1 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 significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No