Information card for entry 7107211

Structure parameters

• Formula: C16 H14 N2 O6
• Calculated formula: C16 H14 N2 O6
• SMILES: N1(C(=O)[C@@H]2C(=CC[C@@H]2C1=O)C(=O)OCC)c1c(N(=O)=O)cccc1.N1(C(=O)[C@H]2C(=CC[C@H]2C1=O)C(=O)OCC)c1c(N(=O)=O)cccc1
• Title of publication: Asymmetric [3+2] annulation of allenes with maleimides catalyzed by dipeptide-derived phosphines: facile creation of functionalized bicyclic cyclopentenes containing two tertiary stereogenic centers
• Authors of publication: Qianyi Zhao; Xiaoyu Han; Yin Wei; Min Shi; Yixin Lu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 970
• a: 14.2927 ± 0.0011 Å
• b: 6.5471 ± 0.0005 Å
• c: 16.4441 ± 0.0014 Å
• α: 90°
• β: 93.366 ± 0.002°
• γ: 90°
• Cell volume: 1536.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No