Information card for entry 1513547

Structure parameters

• Formula: C14 H23 O1.5
• Calculated formula: C14 H23 O1.5
• SMILES: O[C@H]1[C@]23CCCC[C@@H]1CC=C[C@H]3CCC2.O[C@@H]1[C@@]23CCCC[C@H]1CC=C[C@@H]3CCC2.O
• Title of publication: Synthesis of functionalized cyclic boronates.
• Authors of publication: Altenhofer, Erich; Harmata, Michael
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 3 - 5
• a: 22.5316 ± 0.001 Å
• b: 13.8442 ± 0.0005 Å
• c: 8.1046 ± 0.0003 Å
• α: 90°
• β: 107.998 ± 0.002°
• γ: 90°
• Cell volume: 2404.38 ± 0.17 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No