Information card for entry 1505846

Structure parameters

• Formula: C13 H11 N O5
• Calculated formula: C13 H11 N O5
• SMILES: o1c(c(cc1)C(=O)OCC)c1ccc(cc1)N(=O)=O
• 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: 13.1593 ± 0.0003 Å
• b: 13.2888 ± 0.0006 Å
• c: 6.9813 ± 0.0006 Å
• α: 90°
• β: 100.367 ± 0.003°
• γ: 90°
• Cell volume: 1200.9 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.2318
• Residual factor for significantly intense reflections: 0.1881
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 2.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No