Information card for entry 4034675

Structure parameters

• Formula: C19 H23.76 Cl0.24 O5
• Calculated formula: C19 H23.757 Cl0.243 O5
• SMILES: O1C(=O)[C@H]2[C@H]3C[C@H](C(=C)CCl)CC(=O)[C@@H]3C[C@@H]1[C@H]1[C@](O)(C)CC(=O)[C@@H]21.O1C(=O)[C@H]2[C@H]3C[C@H](C(=C)C)CC(=O)[C@@H]3C[C@@H]1[C@H]1[C@](O)(C)CC(=O)[C@@H]21.O1C(=O)[C@H]2[C@H]3C[C@H](C(=C)C)CC(=O)[C@@H]3C[C@@H]1[C@H]1[C@](O)(C)CC(=O)[C@@H]21.O1C(=O)[C@H]2[C@H]3C[C@H](C(=C)C)CC(=O)[C@@H]3C[C@@H]1[C@H]1[C@](O)(C)CC(=O)[C@@H]21
• Title of publication: Unified Enantioselective, Convergent Synthetic Approach toward the Furanobutenolide-Derived Polycyclic Norcembranoid Diterpenes: Synthesis of a Series of Ineleganoloids by Oxidation-State Manipulation of the Carbocyclic Core.
• 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: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 7722 - 7746
• a: 6.6417 ± 0.0003 Å
• b: 10.7582 ± 0.0005 Å
• c: 22.9878 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1642.54 ± 0.13 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: 0.0351
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No