Information card for entry 1517397

Structure parameters

• Formula: C17 H23 N O4
• Calculated formula: C17 H23 N O4
• SMILES: C1(=O)C(=C([C@@H]([C@H](C(C)C)O)N1c1ccc(cc1)OC)OC)C.C1(=O)C(=C([C@H]([C@@H](C(C)C)O)N1c1ccc(cc1)OC)OC)C
• Title of publication: A General Diastereoselective Catalytic Vinylogous Aldol Reaction Among Tetramic Acid-Derived Pyrroles.
• Authors of publication: David, Jonathan G.; Bai, Wen-Ju; Weaver, Marisa G.; Pettus, Thomas R. R.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4384
• a: 14.2303 ± 0.0008 Å
• b: 9.9756 ± 0.0006 Å
• c: 11.3012 ± 0.0006 Å
• α: 90°
• β: 99.263 ± 0.004°
• γ: 90°
• Cell volume: 1583.35 ± 0.16 ų
• Cell temperature: 107 ± 2 K
• Ambient diffraction temperature: 107 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No