Information card for entry 1543913

Structure parameters

• Formula: C19 H23 Br O5
• Calculated formula: C19 H23 Br O5
• SMILES: O1C(=O)[C@H]2[C@]34O[C@@]5([C@H](C[C@@H]4C(=O)C[C@H](C3)C(=C)C)Br)[C@@](O)(C[C@@H]1[C@@H]25)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: 7.6137 ± 0.0004 Å
• b: 9.3584 ± 0.0005 Å
• c: 24.1592 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1721.39 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No