Information card for entry 1512050

Structure parameters

• Formula: C21 H26.25 O6.12
• Calculated formula: C21 H26 O6
• SMILES: COCO[C@H]1C[C@@H](C(=C)C)[C@H](O)c2ccc(C3=C(C[C@H]4[C@@H]3[C@H]1C(=O)O4)C)o2.COCO[C@@H]1C[C@H](C(=C)C)[C@@H](O)c2ccc(C3=C(C[C@@H]4[C@H]3[C@@H]1C(=O)O4)C)o2
• Title of publication: Synthesis of a Highly Functionalized Core of Verrillin
• Authors of publication: Saitman, Alec; Theodorakis, Emmanuel A.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2410
• a: 39.94 ± 0.008 Å
• b: 21.107 ± 0.004 Å
• c: 18.631 ± 0.004 Å
• α: 90°
• β: 104.88 ± 0.03°
• γ: 90°
• Cell volume: 15179 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No