Information card for entry 1502515

Structure parameters

• Formula: C20 H28 N2 O3
• Calculated formula: C20 H28 N2 O3
• SMILES: O=C1c2c(N[C@@]31CCN([C@H]3CC(C)C)C(=O)OC(C)(C)C)cccc2
• Title of publication: Thiourea-catalyzed enantioselective iso-Pictet-Spengler reactions.
• Authors of publication: Lee, Yunmi; Klausen, Rebekka S.; Jacobsen, Eric N.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5564 - 5567
• a: 10.5196 ± 0.0003 Å
• b: 11.1008 ± 0.0003 Å
• c: 16.8401 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1966.52 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No