Information card for entry 4032021

Structure parameters

• Formula: C18 H26 O4
• Calculated formula: C18 H26 O4
• SMILES: O[C@]12O[C@@]3(O[C@H]1C[C@@H]1C([C@H]2C1)(C)C)C(=O)[C@H]1C([C@@H](C3)C1)(C)C
• Title of publication: Ensemble of Pinanones from the Permanganate Oxidation of Myrtenal.
• Authors of publication: Clay, Julia M.; Hesek, Dusan; Oliver, Allen G.; Lee, Mijoon; Fisher, Jed F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5705 - 5709
• a: 9.4198 ± 0.0002 Å
• b: 9.7083 ± 0.0003 Å
• c: 17.1134 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1565.02 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0294
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No