Information card for entry 4032020

Structure parameters

• Common name: PNU-143663 29580-jff-20B
• Formula: C10 H14 O4
• Calculated formula: C10 H14 O4
• SMILES: [C@@H]12[C@](O)(C(=O)C[C@@H](C1(C)C)C2)C(=O)O
• 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: 6.968 ± 0.005 Å
• b: 8.073 ± 0.005 Å
• c: 17.744 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 998.1 ± 1.1 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No