Information card for entry 1547195

Structure parameters

• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: O(C1(OC)[C@]23[C@@H](C(=O)C=C3C)C[C@H](C1=O)C=C2)C.O(C1(OC)[C@@]23[C@H](C(=O)C=C3C)C[C@@H](C1=O)C=C2)C
• Title of publication: Double-Diels-Alder Approach to Maoecrystal V. Unexpected C-C Bond-Forming Fragmentations of the [2.2.2]-Bicyclic Core.
• Authors of publication: Smith, Brandon R.; Njardarson, Jon T.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5316 - 5319
• a: 11.3435 ± 0.0013 Å
• b: 12.4428 ± 0.0013 Å
• c: 18.028 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2544.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No