Information card for entry 1543909

Structure parameters

• Formula: C19 H24 O6
• Calculated formula: C19 H24 O6
• SMILES: O1C(=O)[C@H]2[C@]34O[C@](O)(C[C@@H]4C(=O)C[C@H](C3)C(=C)C)[C@H]3[C@@](O)(C[C@@H]1[C@@H]23)C
• 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: 8.2463 ± 0.0002 Å
• b: 10.3683 ± 0.0003 Å
• c: 19.3151 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1651.44 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No