Information card for entry 1507104

Structure parameters

• Formula: C17 H19 N O5
• Calculated formula: C17 H19 N O5
• SMILES: c1(ccc(cc1)C(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]([C@@H]12)(C3)O)N(=O)=O.c1(ccc(cc1)C(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@@]([C@H]12)(C3)O)N(=O)=O
• Title of publication: Samarium diiodide coupling of enones: a remarkable cascade sequence.
• Authors of publication: Howells, Dean M.; Barker, Sarah M.; Watson, Faye C.; Light, Mark E.; Hursthouse, Michael B.; Kilburn, Jeremy D.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 1943 - 1945
• a: 7.6129 ± 0.0005 Å
• b: 18.6167 ± 0.0015 Å
• c: 21.6505 ± 0.0016 Å
• α: 90°
• β: 93.835 ± 0.004°
• γ: 90°
• Cell volume: 3061.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2361
• Residual factor for significantly intense reflections: 0.1343
• Weighted residual factors for significantly intense reflections: 0.3323
• Weighted residual factors for all reflections included in the refinement: 0.3783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No