Information card for entry 1543911

Structure parameters

• Formula: C19 H22 O5
• Calculated formula: C19 H22 O5
• SMILES: O1C(=O)[C@H]2C3=C(C(=O)C[C@H](C3)C(=C)C)C[C@H]3O[C@@]43[C@](O)(C)C[C@@H]1[C@@H]24
• 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: 6.9222 ± 0.0002 Å
• b: 11.147 ± 0.0004 Å
• c: 10.4409 ± 0.0004 Å
• α: 90°
• β: 94.07 ± 0.002°
• γ: 90°
• Cell volume: 803.61 ± 0.05 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: 0.0538
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No