Information card for entry 4129571

Structure parameters

• Formula: C16 H17 Br Cl2 Fe O2
• Calculated formula: C16 H17 Br Cl2 Fe O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)OC[C@](Cl)([C@H](Br)CCl)C
• Title of publication: Highly Selective Synthesis of Halomon, Plocamenone, and Isoplocamenone.
• Authors of publication: Bucher, Cyril; Deans, Richard M.; Burns, Noah Z.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 40
• Pages of publication: 12784 - 12787
• a: 7.437 ± 0.0006 Å
• b: 9.6628 ± 0.0008 Å
• c: 11.6887 ± 0.001 Å
• α: 90°
• β: 96.907 ± 0.001°
• γ: 90°
• Cell volume: 833.88 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0196
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No