Information card for entry 4033989

Structure parameters

• Formula: C38 H30 N2 O6
• Calculated formula: C38 H30 N2 O6
• SMILES: O1C(=N[C@]2(C1=O)[C@@H](C[C@@H]([C@]1(N=C(OC1=O)c1ccccc1)[C@@H]2c1ccccc1)/C=C/C(=O)OC)c1ccccc1)c1ccccc1.O1C(=N[C@]2(C1=O)[C@@H]([C@]1(N=C(OC1=O)c1ccccc1)[C@@H](C[C@@H]2c1ccccc1)/C=C/C(=O)OC)c1ccccc1)c1ccccc1
• Title of publication: Phosphine-Catalyzed Chemo- and Diastereoselective [2 + 2 + 2] and [3 + 2] Annulations of γ-Methyl Allenoates with Doubly Activated Olefins: Syntheses of Highly Substituted Cyclohexanes and Cyclopentenes.
• Authors of publication: Liu, Rongfang; Qin, Zifeng; Fan, Binbin; Li, Ruifeng; Zhou, Rong; He, Zhengjie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12490 - 12498
• a: 18.719 ± 0.004 Å
• b: 24.73 ± 0.005 Å
• c: 13.634 ± 0.003 Å
• α: 90°
• β: 90.08 ± 0.03°
• γ: 90°
• Cell volume: 6311 ± 2 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: 0.0856
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No