Information card for entry 1543914

Structure parameters

• Formula: C19 H24 O5
• Calculated formula: C19 H24 O5
• SMILES: O1[C@@]23[C@@H]4[C@H]([C@@H]5[C@@H](C[C@@H]12)C(=O)C[C@H](C5)C(=C)C)C(=O)O[C@@H]4C[C@@]3(O)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: 6.2703 ± 0.0009 Å
• b: 11.2931 ± 0.0016 Å
• c: 23.177 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1641.2 ± 0.4 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: 0.0538
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.447
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No