Information card for entry 1504830

Structure parameters

• Chemical name: 3a-hydroxy-2-methyl-3a,3b,4,5,6,7a-hexahydro-1H-cyclopenta[a]pentalen-1-one
• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• SMILES: O=C1C(=C[C@]2(O)[C@@H]3CCCC3=C[C@H]12)C.O=C1C(=C[C@@]2(O)[C@H]3CCCC3=C[C@@H]12)C
• Title of publication: Concise route to triquinanes from pyran-2-ones.
• Authors of publication: Li, Lei; McDonald, Robert; West, F. G.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 17
• Pages of publication: 3733 - 3736
• a: 7.739 ± 0.0016 Å
• b: 6.5756 ± 0.0014 Å
• c: 19.227 ± 0.004 Å
• α: 90°
• β: 90.007 ± 0.003°
• γ: 90°
• Cell volume: 978.4 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No