Information card for entry 1502566

Structure parameters

• Formula: C32 H36 O4
• Calculated formula: C32 H36 O4
• SMILES: O(C1=C/C(=C\2C=C(OCCCCCC)c3ccccc3C2=O)C(=O)c2ccccc12)CCCCCC
• Title of publication: Unexpected phenol production from arylboronic acids under palladium-free conditions; organocatalyzed air oxidation.
• Authors of publication: Cammidge, Andrew N.; Goddard, Victoria H. M.; Schubert, Christopher P. J.; Gopee, Hemant; Hughes, David L.; Gonzalez-Lucas, Daniel
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6034 - 6037
• a: 5.3199 ± 0.0003 Å
• b: 10.5254 ± 0.0006 Å
• c: 12.2657 ± 0.0009 Å
• α: 71.587 ± 0.006°
• β: 82.118 ± 0.005°
• γ: 75.89 ± 0.005°
• Cell volume: 630.63 ± 0.07 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No