Information card for entry 4023587

Structure parameters

• Formula: C16 H19 N O5
• Calculated formula: C16 H19 N O5
• SMILES: O=C1N2[C@@H]([C@H](CC1)C(=O)O)c1c(CC2)cc(OC)c(OC)c1
• Title of publication: Mechanistic Studies on the Catalytic Asymmetric Mannich-Type Reaction with Dihydroisoquinolines and Development of Oxidative Mannich-Type Reactions Starting from Tetrahydroisoquinolines
• Authors of publication: Christian Dubs; Yoshitaka Hamashima; Naoki Sasamoto; Thomas M. Seidel; Shoko Suzuki; Daisuke Hashizume; Mikiko Sodeoka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5859 - 5871
• a: 8.675 ± 0.002 Å
• b: 15.232 ± 0.004 Å
• c: 11.263 ± 0.003 Å
• α: 90°
• β: 99.373 ± 0.004°
• γ: 90°
• Cell volume: 1468.5 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0646
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No