Information card for entry 1501896

Structure parameters

• Formula: C36 H30 N2 O8
• Calculated formula: C36 H30 N2 O8
• SMILES: O=N(=O)c1ccc(cc1)C(=O)[C@@H]1[C@@H]([C@H]([C@H]([C@@H]1c1ccccc1)C(=O)c1ccc(N(=O)=O)cc1)C(=C)C(=O)OCC)c1ccccc1.O=N(=O)c1ccc(cc1)C(=O)[C@H]1[C@H]([C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)c1ccc(N(=O)=O)cc1)C(=C)C(=O)OCC)c1ccccc1
• Title of publication: Phosphine-catalyzed cascade [3 + 2] cyclization-allylic alkylation, [2 + 2 + 1] annulation, and [3 + 2] cyclization reactions between allylic carbonates and enones.
• Authors of publication: Zhou, Rong; Wang, Jianfang; Song, Haibin; He, Zhengjie
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 580 - 583
• a: 11.6425 ± 0.0019 Å
• b: 22.489 ± 0.004 Å
• c: 11.6436 ± 0.0018 Å
• α: 90°
• β: 93.811 ± 0.004°
• γ: 90°
• Cell volume: 3041.9 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No