Information card for entry 7159345

Structure parameters

• Formula: C25 H31 N O2
• Calculated formula: C25 H31 N O2
• SMILES: O(C)c1ccc(cc1)CN1C(=O)[C@]2(CCC1)[C@H]1C=C[C@H](C1)C\2=C\C1CCCC1.O(C)c1ccc(cc1)CN1C(=O)[C@@]2(CCC1)[C@@H]1C=C[C@@H](C1)C\2=C\C1CCCC1
• Title of publication: Diastereoselective, Lewis acid-mediated Diels-Alder reactions of allenoic acid derivatives and 1,3-cyclopentadienes.
• Authors of publication: Harvey, Freya M.; Heidecker, Alexandra H.; Merten, Christian; Bach, Thorsten
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 21
• Pages of publication: 4422 - 4428
• a: 10.2906 ± 0.0008 Å
• b: 10.4146 ± 0.0008 Å
• c: 10.5305 ± 0.0007 Å
• α: 115.04 ± 0.003°
• β: 94.445 ± 0.003°
• γ: 99.671 ± 0.003°
• Cell volume: 993.93 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0527
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No