Information card for entry 1514854

Structure parameters

• Formula: C25 H20 O
• Calculated formula: C25 H20 O
• SMILES: O(C12c3ccccc3C=CC1(C=Cc1ccccc21)c1ccccc1)C
• Title of publication: Divergent Reaction Pathways for Phenol Arylation by Arynes: Synthesis of Helicenes and 2-Arylphenols.
• Authors of publication: Truong, Thanh; Daugulis, Olafs
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 531 - 535
• a: 11.751 ± 0.0009 Å
• b: 7.5332 ± 0.0006 Å
• c: 19.9382 ± 0.0015 Å
• α: 90°
• β: 95.651 ± 0.001°
• γ: 90°
• Cell volume: 1756.4 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• 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: 0.0525
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No