Information card for entry 1504565

Structure parameters

• Formula: C21 H25 Br O3
• Calculated formula: C21 H25 Br O3
• SMILES: Brc1ccc(C(=O)O[C@@H]2CCCC[C@H]3CC(=O)[C@@H](CCC=C23)C)cc1.Brc1ccc(C(=O)O[C@H]2CCCC[C@@H]3CC(=O)[C@H](CCC=C23)C)cc1
• 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: 7.2324 ± 0.0001 Å
• b: 15.679 ± 0.0002 Å
• c: 16.8439 ± 0.0002 Å
• α: 90°
• β: 90.876 ± 0.001°
• γ: 90°
• Cell volume: 1909.82 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No