Information card for entry 7155092

Structure parameters

• Formula: C15 H21 B O3
• Calculated formula: C15 H21 B O3
• SMILES: O=C1CCC[C@@]23OB(C([C@@H]2CCC[C@@]13CC=C)=C)O.O=C1CCC[C@]23OB(C([C@H]2CCC[C@]13CC=C)=C)O
• Title of publication: Efficient access to cis-decalinol frameworks: copper(i)-catalyzed borylative cyclization of allene cyclohexanediones.
• Authors of publication: Zhao, Yi-Shuang; Tang, Xiao-Qi; Tao, Jing-Chao; Tian, Ping; Lin, Guo-Qiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 4400 - 4404
• a: 10.555 ± 0.002 Å
• b: 7.2517 ± 0.0015 Å
• c: 18.652 ± 0.004 Å
• α: 90°
• β: 101.9 ± 0.03°
• γ: 90°
• Cell volume: 1397 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No