Information card for entry 4036578

Structure parameters

• Formula: C30 H28 O3
• Calculated formula: C30 H28 O3
• SMILES: Oc1cc2c(cc1O)[C@]1(c3ccccc3C3(C1([C@]2(c1c3cccc1)C)C)C)C.o1cccc1
• Title of publication: o-Quinones Derived from Tribenzotriquinacenes: Functionalization of Inner Bay Positions and Use for Single-Wing Extensions.
• Authors of publication: Zhang, Yu-Fei; Tian, Wan-Fa; Cao, Xiao-Ping; Kuck, Dietmar; Chow, Hak-Fun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2308 - 2319
• a: 17.9484 ± 0.0005 Å
• b: 8.6969 ± 0.0002 Å
• c: 16.5941 ± 0.0005 Å
• α: 90°
• β: 109.72 ± 0.003°
• γ: 90°
• Cell volume: 2438.35 ± 0.12 ų
• Cell temperature: 298.5 ± 1 K
• Ambient diffraction temperature: 298.5 ± 1 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: 0.0687
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1839
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No