Information card for entry 1504717

Structure parameters

• Formula: C22 H27 N O2
• Calculated formula: C22 H27 N O2
• SMILES: N1(C(=O)[C@H]([C@@](CC1)(C)O)[C@@H](c1ccccc1)CC)Cc1ccccc1.N1(C(=O)[C@@H]([C@](CC1)(C)O)[C@H](c1ccccc1)CC)Cc1ccccc1
• Title of publication: Diastereoselective cobalt-catalyzed alkylative aldol cyclizations using trialkylaluminum reagents.
• Authors of publication: Rudkin, Mairi E.; Joensuu, Pekka M.; MacLachlan, William S.; Lam, Hon Wai
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 14
• Pages of publication: 2939 - 2942
• a: 6.8324 ± 0.0004 Å
• b: 22.8044 ± 0.0015 Å
• c: 23.4492 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3653.6 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.1001
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No