Information card for entry 7150869

Structure parameters

• Formula: C11 H17 B O2
• Calculated formula: C11 H17 B O2
• SMILES: B(O)(O)c1c(c(c(c(c1C)C)C)C)C
• Title of publication: Supramolecular structures and spontaneous resolution: the case of ortho-substituted phenylboronic acids
• Authors of publication: Filthaus, Matthias; Oppel, Iris M.; Bettinger, Holger F.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1201 - 1207
• a: 31.624 ± 0.004 Å
• b: 15.1613 ± 0.0014 Å
• c: 9.1559 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4389.9 ± 1 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No