Information card for entry 4025886

Structure parameters

• Formula: C30 H22 O2
• Calculated formula: C30 H22 O2
• SMILES: C1(=C(C(/C(=C(\c2ccccc2)O)C1=O)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Fast Oxy-Cope Rearrangements of Bis-alkynes: Competition with Central C-C Bond Fragmentation and Incorporation in Tunable Cascades Diverging from a Common Bis-allenic Intermediate
• Authors of publication: Runa Pal; Ronald J. Clark; Mariappan Manoharan; Igor V. Alabugin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8689 - 8692
• a: 5.889 ± 0.0002 Å
• b: 12.0381 ± 0.0004 Å
• c: 14.7561 ± 0.0005 Å
• α: 90°
• β: 94.825 ± 0.002°
• γ: 90°
• Cell volume: 1042.39 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 2.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No