Information card for entry 4036255

Structure parameters

• Formula: C12 H17 I O2
• Calculated formula: C12 H17 I O2
• SMILES: C1(=O)C[C@@H]2CCC[C@H]([C@]2(CI)O1)CC=C
• 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: 8.064 ± 0.001 Å
• b: 8.364 ± 0.001 Å
• c: 18.272 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1232.4 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• 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: 0.0302
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No