Information card for entry 1554996

Structure parameters

• Formula: C19 H22 O7
• Calculated formula: C19 H22 O7
• SMILES: O1[C@@H](O[C@@]23[C@@H]1C[C@H](O[C@@H]2O[C@@H](OC)C3)C#CCO)c1ccc(OC)cc1.O1[C@H](O[C@]23[C@H]1C[C@@H](O[C@H]2O[C@H](OC)C3)C#CCO)c1ccc(OC)cc1
• Title of publication: Synthetic Progress toward Azadirachtins. 2. Enantio- and Diastereoselective Synthesis of the Right-Wing Fragment of 11-epi-Azadirachtin I.
• Authors of publication: Tan, Ceheng; Chen, Wei; Mu, Xinpeng; Chen, Qi; Gong, Jianxian; Luo, Tuoping; Yang, Zhen
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2338 - 2341
• a: 6.0808 ± 0.0001 Å
• b: 23.3393 ± 0.0006 Å
• c: 12.5225 ± 0.0008 Å
• α: 90°
• β: 94.028 ± 0.007°
• γ: 90°
• Cell volume: 1772.82 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2202
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No