Information card for entry 1504564

Structure parameters

• Formula: C21 H25 N O5
• Calculated formula: C21 H25 N O5
• SMILES: O=C1C[C@@H]2C(=CCC[C@H]1C)[C@@H](OC(=O)c1ccc(N(=O)=O)cc1)CCCC2.O=C1C[C@H]2C(=CCC[C@@H]1C)[C@H](OC(=O)c1ccc(N(=O)=O)cc1)CCCC2
• Title of publication: Stereoselective construction of an unprecedented 7-8 fused ring system in micrandilactone a by [3,3]-sigmatropic rearrangement.
• Authors of publication: Zhang, Yan-Dong; Ren, Wei-Wu; Lan, Yu; Xiao, Qing; Wang, Kai; Xu, Jie; Chen, Jia-Hua; Yang, Zhen
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 665 - 668
• a: 8.6159 ± 0.0012 Å
• b: 14.929 ± 0.002 Å
• c: 15.652 ± 0.002 Å
• α: 90°
• β: 95.181 ± 0.01°
• γ: 90°
• Cell volume: 2005 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1562
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No