Information card for entry 1505384

Structure parameters

• Formula: C21 H18 N2 O8
• Calculated formula: C21 H18 N2 O8
• SMILES: O(C(=O)c1cc(cc(N(=O)=O)c1)N(=O)=O)[C@@H]1c2c(C[C@H](OC(=O)C=CC1)C)cccc2.O(C(=O)c1cc(cc(N(=O)=O)c1)N(=O)=O)[C@H]1c2c(C[C@@H](OC(=O)C=CC1)C)cccc2
• 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: 8.4598 ± 0.0005 Å
• b: 11.1436 ± 0.0007 Å
• c: 11.9093 ± 0.0007 Å
• α: 103.344 ± 0.001°
• β: 111.13 ± 0.001°
• γ: 99.178 ± 0.001°
• Cell volume: 981.85 ± 0.1 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No