Information card for entry 1501895

Structure parameters

• Formula: C31 H35 Cl O5
• Calculated formula: C31 H35 Cl O5
• SMILES: Clc1ccc([C@@H]2C(=C[C@@](C2)(C(=O)OC(C)(C)C)CC(=C)C(=O)OC(C)(C)C)C(=O)c2ccccc2)cc1.Clc1ccc([C@H]2C(=C[C@](C2)(C(=O)OC(C)(C)C)CC(=C)C(=O)OC(C)(C)C)C(=O)c2ccccc2)cc1
• 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: 14.697 ± 0.0014 Å
• b: 14.329 ± 0.0013 Å
• c: 14.303 ± 0.0013 Å
• α: 90°
• β: 104.267 ± 0.004°
• γ: 90°
• Cell volume: 2919.2 ± 0.5 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: 0.0785
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No