Information card for entry 1502231

Structure parameters

• Formula: C17 H24 Fe O7 Si
• Calculated formula: C17 H24 Fe O7 Si
• SMILES: [Fe]123([CH]4[C@H]([C@@](O)([CH]3=[CH]2[CH]1=4)C(=O)OC)O[Si](C)(C)C(C)(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Total synthesis of (+)-grandifloracin by iron complexation of a microbial arene oxidation product.
• Authors of publication: Palframan, Matthew J.; Kociok-Köhn, Gabriele; Lewis, Simon E.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3150 - 3153
• a: 10.7041 ± 0.0002 Å
• b: 6.703 ± 0.0002 Å
• c: 13.9287 ± 0.0003 Å
• α: 90°
• β: 92.639 ± 0.002°
• γ: 90°
• Cell volume: 998.32 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No