Information card for entry 1505845

Structure parameters

• Formula: C14 H15 N O4
• Calculated formula: C14 H15 N O4
• SMILES: O=C1N(C(=O)c2c1cccc2)C[C@@H](O)[C@H](C)C(=O)C.O=C1N(C(=O)c2c1cccc2)C[C@H](O)[C@@H](C)C(=O)C
• Title of publication: Hydrogen-mediated aldol reductive coupling of vinyl ketones catalyzed by rhodium: high syn-selectivity through the effect of tri-2-furylphosphine.
• Authors of publication: Jung, Cheol-Kyu; Garner, Susan A.; Krische, Michael J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 519 - 522
• a: 15.469 ± 0.0017 Å
• b: 7.263 ± 0.003 Å
• c: 22.129 ± 0.007 Å
• α: 90°
• β: 90 ± 0.006°
• γ: 90°
• Cell volume: 2486.2 ± 1.3 ų
• Cell temperature: 268 ± 2 K
• Ambient diffraction temperature: 268 ± 2 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: 0.2741
• Residual factor for significantly intense reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No