Information card for entry 1520616

Structure parameters

• Formula: C37 H31 N O5
• Calculated formula: C37 H31 N O5
• SMILES: C(#N)c1ccc(cc1)C(=O)[C@@H]1[C@H]([C@H]2[C@@H](c3c1cc(c(c3)OC)OC)[C@@H](C(=O)CC2)C(=O)c1ccccc1)c1ccccc1.C(#N)c1ccc(cc1)C(=O)[C@H]1[C@@H]([C@@H]2[C@H](c3c1cc(c(c3)OC)OC)[C@H](C(=O)CC2)C(=O)c1ccccc1)c1ccccc1
• Title of publication: Efficient Synthesis of Octahydrophenanthrene Derivatives with Mild Cascade Reactions of Isochromenylium Tetrafluoroborates and Bifunctional Styrenes.
• Authors of publication: Mo, Lei; Wu, Lin-Lin; Wang, Shaozhong; Yao, Zhu-Jun
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3314 - 3317
• a: 11.364 ± 0.005 Å
• b: 10.93 ± 0.005 Å
• c: 24.447 ± 0.005 Å
• α: 90 ± 0.005°
• β: 96.564 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3017 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0763
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No