Information card for entry 4036256

Structure parameters

• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: C1(=O)CC[C@@H]2[C@@]3([C@@H](CCC2)CC(=C)C3)O1.C1(=O)CC[C@H]2[C@]3([C@H](CCC2)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: 6.706 ± 0.001 Å
• b: 7.429 ± 0.001 Å
• c: 11.243 ± 0.002 Å
• α: 95.326 ± 0.002°
• β: 93.482 ± 0.002°
• γ: 92.823 ± 0.002°
• Cell volume: 555.82 ± 0.15 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.315
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No