Information card for entry 1543642

Structure parameters

• Formula: C27 H26 N O6
• Calculated formula: C27 H26 N O6
• SMILES: COc1ccc(cc1)C(=O)CC1CCn2c1c(cc2C(=O)c1ccc(cc1)OC)C(=O)OCC
• Title of publication: Acid-Mediated N-H/α,β-C(sp(3))-H Trifunctionalization of Pyrrolidine: Intermolecular [3 + 2] Cycloaddition for the Construction of 2,3-Dihydro-1H-Pyrrolizine Derivatives.
• Authors of publication: Zheng, Kai-Lu; Shu, Wen-Ming; Ma, Jun-Rui; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3526 - 3529
• a: 7.7825 ± 0.0011 Å
• b: 33.713 ± 0.005 Å
• c: 9.4309 ± 0.0013 Å
• α: 90°
• β: 108.491 ± 0.002°
• γ: 90°
• Cell volume: 2346.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0814
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No