Information card for entry 4130263

Structure parameters

• Formula: C19 H21 Br5 Fe O3
• Calculated formula: C19 H21 Br5 Fe O3
• SMILES: Br[C@@H](COC(=O)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)[C@@H](Br)[C@H](Br)[C@@H](O)[C@@H](Br)[C@@H](Br)C.Br[C@H](COC(=O)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)[C@H](Br)[C@@H](Br)[C@H](O)[C@H](Br)[C@H](Br)C
• Title of publication: Catalytic Enantioselective Dihalogenation and the Selective Synthesis of (-)-Deschloromytilipin A and (-)-Danicalipin A.
• Authors of publication: Landry, Matthew L.; Hu, Dennis X.; McKenna, Grace M.; Burns, Noah Z.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 15
• Pages of publication: 5150 - 5158
• a: 7.2028 ± 0.0003 Å
• b: 28.4716 ± 0.0011 Å
• c: 11.0949 ± 0.0005 Å
• α: 90°
• β: 90.106 ± 0.002°
• γ: 90°
• Cell volume: 2275.29 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No