Information card for entry 4130261

Structure parameters

• Formula: C19 H21 Cl5 Fe O3
• Calculated formula: C19 H21 Cl5 Fe O3
• SMILES: [Fe]12345678([c]9(C(=O)OC[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](O)[C@@H](Cl)[C@@H](Cl)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 7.8369 ± 0.0018 Å
• b: 11.551 ± 0.003 Å
• c: 14.045 ± 0.003 Å
• α: 109.829 ± 0.003°
• β: 96.058 ± 0.003°
• γ: 107.644 ± 0.003°
• Cell volume: 1108.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No