Information card for entry 1512051

Structure parameters

• Formula: C19 H22 O4
• Calculated formula: C19 H22 O4
• SMILES: o1c2C3=C(C[C@@H]4OC(=O)[C@H]([C@H]34)[C@H](O)C[C@H](Cc1cc2)C(=C)C)C.o1c2C3=C(C[C@H]4OC(=O)[C@@H]([C@@H]34)[C@@H](O)C[C@@H](Cc1cc2)C(=C)C)C
• 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: 10.9278 ± 0.0004 Å
• b: 7.8689 ± 0.0003 Å
• c: 17.8522 ± 0.0008 Å
• α: 90°
• β: 97.429 ± 0.002°
• γ: 90°
• Cell volume: 1522.22 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.148
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No