Information card for entry 1553440

Structure parameters

• Formula: C29 H20 O
• Calculated formula: C29 H20 O
• SMILES: O=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Palladium-catalyzed ring contraction reaction of naphthoquinones upon reaction with alkynes
• Authors of publication: Wang, Lei; Zhang, Jianwei; Lang, Ming; Wang, Jian
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 603
• a: 26.128 ± 0.002 Å
• b: 8.1552 ± 0.0008 Å
• c: 21.487 ± 0.002 Å
• α: 90°
• β: 119.724 ± 0.002°
• γ: 90°
• Cell volume: 3976 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No