Information card for entry 1511970

Structure parameters

• Formula: C22 H20 Br N O8
• Calculated formula: C22 H20 Br N O8
• SMILES: Brc1ccc(cc1)[C@@H]1[C@H]2[C@@H]([C@H](C(=O)OC)N1)[C@@]1(C=CC2=O)C(=C(C(=O)O1)OC)C(=O)OC
• Title of publication: Silver-Catalyzed Enantioselective Desymmetrization: Facile Access to Spirolactone-Pyrrolidines Containing a Spiro Quaternary Stereogenic Center
• Authors of publication: Liu, Kang; Teng, Huai-Long; Yao, Lu; Tao, Hai-Yan; Wang, Chun-Jiang
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2250
• a: 9.065 ± 0.004 Å
• b: 9.097 ± 0.003 Å
• c: 13.423 ± 0.005 Å
• α: 90°
• β: 90.573 ± 0.015°
• γ: 90°
• Cell volume: 1106.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0734
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No