Information card for entry 1543915

Structure parameters

• Formula: C19 H24 O5
• Calculated formula: C19 H24 O5
• SMILES: O=C1[C@@H]2[C@@H]3[C@H]([C@@H]4[C@@H](C1)C(=O)C[C@H](C4)C(=C)C)C(=O)O[C@@H]3C[C@@]2(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: 10.4079 ± 0.0003 Å
• b: 14.7042 ± 0.0004 Å
• c: 21.8592 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3345.33 ± 0.16 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: 0.0533
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No