Information card for entry 7223383

Structure parameters

• Formula: C25 H27 N O5
• Calculated formula: C25 H27 N O5
• SMILES: O=C([C@@H]1C(=CC[C@H]1c1c(NC(=O)OC(C)(C)C)cccc1)C(=O)OC)c1ccccc1
• Title of publication: Phosphine-Catalyzed Asymmetric [3 + 2] Annulation of Chalcones with Allenoates for Enantioselective Synthesis of Functionalized Cyclopentenes
• Authors of publication: Guo, Hongchao; Gao, Zhenzhen; Wang, Chang; Yuan, Chunhao; Zhou, Leijie; Sun, Zhanhu; Xiao, Yumei
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.7274 ± 0.0004 Å
• b: 10.1113 ± 0.0007 Å
• c: 20.9352 ± 0.0011 Å
• α: 90°
• β: 99.118 ± 0.004°
• γ: 90°
• Cell volume: 2242.1 ± 0.2 ų
• Cell temperature: 109.7 K
• Ambient diffraction temperature: 109.7 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No