Information card for entry 4036254

Structure parameters

• Formula: C11 H14 O3
• Calculated formula: C11 H14 O3
• SMILES: C1(=O)C[C@@H]2[C@@]3([C@@H](COC2)CC(=C)C3)O1
• Title of publication: Synthesis of Tricyclic Spiranoid Lactones via I2/Sm(II)- and I2/Pd(0)-Mediated Cyclizations of a Common Cycloalkylmethylene Precursor.
• Authors of publication: Mostinski, Yelena; Valerio, Viviana; Lankri, David; Tsvelikhovsky, Dmitry
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10464 - 10473
• a: 5.8748 ± 0.0007 Å
• b: 6.6516 ± 0.0008 Å
• c: 7.3831 ± 0.0009 Å
• α: 67.621 ± 0.002°
• β: 84.526 ± 0.002°
• γ: 66.767 ± 0.002°
• Cell volume: 244.64 ± 0.05 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No