Information card for entry 1503807

Structure parameters

• Formula: C13 H14 O2
• Calculated formula: C13 H14 O2
• SMILES: O[C@@H]1[C@H](C(=C(C1=O)C)C)c1ccccc1.O[C@H]1[C@@H](C(=C(C1=O)C)C)c1ccccc1
• Title of publication: Synthesis of 5-hydroxycyclopent-2-enones from allenyl vinyl ketones via an interrupted Nazarov cyclization.
• Authors of publication: Marx, Vanessa M.; Burnell, D. Jean
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1229 - 1231
• a: 18.7028 ± 0.0014 Å
• b: 5.9021 ± 0.0002 Å
• c: 20.868 ± 0.0012 Å
• α: 90°
• β: 106.022 ± 0.003°
• γ: 90°
• Cell volume: 2214.1 ± 0.2 ų
• Cell temperature: 120.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No