Information card for entry 1566146

Structure parameters

• Formula: C11 H15 B O3
• Calculated formula: C11 H15 B O3
• SMILES: OB(O)c1c(ccc(c1)C(C)(C)C)C=O
• Title of publication: 1,8,10-Trisubstituted anthracenyl hydrocarbons: Towards versatile scaffolds for multiple-H-bonded recognition arrays
• Authors of publication: Forensi, Silvia; Stopin, Antoine; de Leo, Federica; Wouters, Johan; Bonifazi, Davide
• Journal of publication: Tetrahedron
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 51
• Pages of publication: 131299
• a: 6.9873 ± 0.0004 Å
• b: 7.9428 ± 0.0004 Å
• c: 11.0964 ± 0.0006 Å
• α: 93.205 ± 0.004°
• β: 94.213 ± 0.004°
• γ: 109.868 ± 0.005°
• Cell volume: 575.46 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No