Information card for entry 1546419

Structure parameters

• Formula: C34 H34 Br N O5
• Calculated formula: C34 H34 Br N O5
• SMILES: Brc1cc2C(=O)[C@]3([C@@H]([C@H](N(C3=O)Cc3ccc(OC)cc3)/C=C/C(=O)OCC)CCc3ccccc3)CCc2cc1
• Title of publication: Phosphine-Catalyzed Asymmetric (3 + 2) Annulations of δ-Acetoxy Allenoates with β-Carbonyl Amides: Enantioselective Synthesis of Spirocyclic β-Keto γ-Lactams.
• Authors of publication: Ni, Chunjie; Chen, Jiangfei; Zhang, Yuwen; Hou, Yading; Wang, Dong; Tong, Xiaofeng; Zhu, Shou-Fei; Zhou, Qi-Lin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3668 - 3671
• a: 12.428 ± 0.004 Å
• b: 5.8759 ± 0.0018 Å
• c: 21.526 ± 0.006 Å
• α: 90°
• β: 99.276 ± 0.008°
• γ: 90°
• Cell volume: 1551.4 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.192
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No