Information card for entry 7105899

Structure parameters

• Formula: C30 H27 N O4
• Calculated formula: C30 H27 N O4
• SMILES: O=C1N(c2c([C@@]31[C@H](C=C([C@H]3C(=O)c1ccccc1)C(=O)OCC)C)cccc2)Cc1ccccc1.O=C1N(c2c([C@]31[C@@H](C=C([C@@H]3C(=O)c1ccccc1)C(=O)OCC)C)cccc2)Cc1ccccc1
• Title of publication: Phosphine-catalyzed Highly Diastereoselective [3+2] Cyclization of Isatin Derived Electron-deficient Alkenes with -Allenic Esters
• Authors of publication: Xiu-Chun Zhang; Shu-Hua Cao; Yin Wei; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1548
• a: 10.5001 ± 0.0012 Å
• b: 10.6998 ± 0.0011 Å
• c: 24.381 ± 0.003 Å
• α: 81.545 ± 0.002°
• β: 83.868 ± 0.002°
• γ: 64.481 ± 0.002°
• Cell volume: 2442.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1437
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No