Information card for entry 1543910

Structure parameters

• Formula: C19 H22 O4
• Calculated formula: C19 H22 O4
• SMILES: O1C(=O)[C@H]2C3=C(C(=O)C[C@H](C3)C(=C)C)CC=C3[C@](O)(C)C[C@@H]1[C@@H]23
• Title of publication: Enantioselective, Convergent Synthesis of the Ineleganolide Core by a Tandem Annulation Cascade.
• Authors of publication: Craig, 2nd, Robert A; Roizen, Jennifer L.; Smith, Russell C.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 507 - 514
• a: 11.7563 ± 0.0019 Å
• b: 5.3917 ± 0.0008 Å
• c: 12.861 ± 0.002 Å
• α: 90°
• β: 104.529 ± 0.008°
• γ: 90°
• Cell volume: 789.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0898
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No