Information card for entry 7133034

Structure parameters

• Formula: C21 H34 O4
• Calculated formula: C21 H34 O4
• SMILES: O[C@@]12[C@@]3([C@@H](C[C@H]1C(=O)C[C@H](CC2)C(C)C)[C@@](C(=O)OC)(C)CCC3)C
• Title of publication: 9-Step synthesis of (-)-larikaempferic acid methyl ester enabled by skeletal rearrangement.
• Authors of publication: Rivera, Mario E.; Li, Lei; Kolisetti, Aditya; Chi, Nina; Dai, Mingji
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 56
• Pages of publication: 7164 - 7167
• a: 6.1621 ± 0.0004 Å
• b: 11.6465 ± 0.0006 Å
• c: 13.7206 ± 0.0009 Å
• α: 90°
• β: 102.517 ± 0.006°
• γ: 90°
• Cell volume: 961.28 ± 0.1 ų
• Cell temperature: 105 ± 8 K
• Ambient diffraction temperature: 105 ± 8 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0552
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No