Information card for entry 1508843

Structure parameters

• Formula: C22 H31 N O2
• Calculated formula: C22 H31 N O2
• SMILES: N1(c2ccccc2)[C@]2(C)[C@@H](C(=O)OC)C[C@](CC)([C@H]1CC)C(=C2C)C
• Title of publication: Synthesis of Isoquinuclidines from Highly Substituted Dihydropyridines via the Diels-Alder Reaction.
• Authors of publication: Martin, Rhia M.; Bergman, Robert G.; Ellman, Jonathan A.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 444 - 447
• a: 7.6187 ± 0.0002 Å
• b: 15.2421 ± 0.0003 Å
• c: 8.3982 ± 0.0006 Å
• α: 90°
• β: 99.42 ± 0.007°
• γ: 90°
• Cell volume: 962.09 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No