Information card for entry 4128921

Structure parameters

• Formula: C26 H32 Fe O6
• Calculated formula: C26 H32 Fe O6
• SMILES: [Fe]12345678([c]9(C(=O)OC[C@@]%10(O)[C@]%11([C@]%12([C@@H]%13CC[C@@](O)([C@@]%10%13C[C@]%11(O)OC%12)C)C)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Total Synthesis and Structure Revision of (-)-Illisimonin A, a Neuroprotective Sesquiterpenoid from the Fruits of <i>Illicium simonsii</i>.
• Authors of publication: Burns, Alexander S.; Rychnovsky, Scott D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 34
• Pages of publication: 13295 - 13300
• a: 8.169 ± 0.002 Å
• b: 23.029 ± 0.006 Å
• c: 12.208 ± 0.003 Å
• α: 90°
• β: 91.379 ± 0.004°
• γ: 90°
• Cell volume: 2296 ± 1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No