Information card for entry 4033552

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: Development of a Unified Enantioselective, Convergent Synthetic Approach Toward the Furanobutenolide-Derived Polycyclic Norcembranoid Diterpenes: Asymmetric Formation of the Polycyclic Norditerpenoid Carbocyclic Core by Tandem Annulation Cascade.
• Authors of publication: Craig, 2nd, Robert A; Smith, Russell C.; Roizen, Jennifer L.; Jones, Amanda C.; Virgil, Scott C.; Stoltz, Brian M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3467 - 3485
• 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