Information card for entry 4025182

Structure parameters

• Formula: C16 H21 N O2
• Calculated formula: C16 H21 N O2
• SMILES: OC[C@@H]1Nc2ccc(OC)cc2[C@H]2[C@@H]3CC[C@H]([C@@H]12)C3.OC[C@H]1Nc2ccc(OC)cc2[C@@H]2[C@H]3CC[C@@H]([C@H]12)C3
• Title of publication: Lewis Acid Catalyzed Three-Component Hetero-Diels-Alder (Povarov) Reaction of N-Arylimines with Strained Norbornene-Derived Dienophiles
• Authors of publication: Chris D. Smith; Julia I. Gavrilyuk; Alan J. Lough; Robert A. Batey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 702 - 715
• a: 27.6595 ± 0.0009 Å
• b: 7.7863 ± 0.0003 Å
• c: 26.8403 ± 0.0006 Å
• α: 90°
• β: 103.851 ± 0.0019°
• γ: 90°
• Cell volume: 5612.4 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1509
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No