Information card for entry 4032075

Structure parameters

• Formula: C40 H37 N O5
• Calculated formula: C40 H37 N O5
• SMILES: O(C(=O)/C(=C\1OC2=C([C@@H](c3ccc4ccccc4c3)C1)CN(C2=O)Cc1ccccc1)Cc1ccc2c(cccc2)c1)CC.OC
• Title of publication: Phosphine-Catalyzed Enantioselective [2+4] Cycloaddition to Synthesize Pyrrolidin-2-one Fused Dihydropyrans Using α-Substituted Allenoates as C2 Synthons.
• Authors of publication: Wang, Chang; Jia, Hao; Zhang, Cheng; Gao, Zhenzhen; Zhou, Leijie; Yuan, Chunhao; Xiao, Yumei; Guo, Hongchao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 633 - 641
• a: 14.9261 ± 0.0002 Å
• b: 12.3367 ± 0.0001 Å
• c: 18.0148 ± 0.0002 Å
• α: 90°
• β: 107.369 ± 0.001°
• γ: 90°
• Cell volume: 3165.97 ± 0.06 ų
• Cell temperature: 108.1 K
• Ambient diffraction temperature: 108.1 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: 0.0394
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No