Information card for entry 4033990

Structure parameters

• Formula: C29 H28 N2 O6
• Calculated formula: C29 H28 N2 O6
• SMILES: O(C(=O)[C@@]1([C@@H](c2ccccc2)[C@]([C@H](C[C@H]1c1ccccc1)/C=C/C(=O)OCC)(C#N)C(=O)OC)C#N)C.O(C(=O)[C@]1([C@H](c2ccccc2)[C@@]([C@@H](C[C@@H]1c1ccccc1)/C=C/C(=O)OCC)(C#N)C(=O)OC)C#N)C
• 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: 15.402 ± 0.006 Å
• b: 12.284 ± 0.004 Å
• c: 14.044 ± 0.005 Å
• α: 90°
• β: 101.07 ± 0.004°
• γ: 90°
• Cell volume: 2607.7 ± 1.6 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: 0.0726
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No