Information card for entry 1505385

Structure parameters

• Formula: C21 H18 N2 O8
• Calculated formula: C21 H18 N2 O8
• SMILES: O([C@H]1CC=CC(=O)OC[C@@H](C)c2ccccc12)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O([C@@H]1CC=CC(=O)OC[C@H](C)c2ccccc12)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Application of the intramolecular Yamamoto vinylogous aldol reaction to the synthesis of macrolides.
• Authors of publication: Abramite, Joseph A.; Sammakia, Tarek
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 2103 - 2106
• a: 10.0686 ± 0.0005 Å
• b: 22.4772 ± 0.0013 Å
• c: 10.2181 ± 0.0006 Å
• α: 90°
• β: 112.67 ± 0.001°
• γ: 90°
• Cell volume: 2133.8 ± 0.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.1083
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No