Information card for entry 1553439

Structure parameters

• Formula: C38 H26 O2
• Calculated formula: C38 H26 O2
• SMILES: O1C(=O)c2cc(ccc2C1=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C
• 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: 9.837 ± 0.002 Å
• b: 10.766 ± 0.002 Å
• c: 13.71 ± 0.003 Å
• α: 87.68 ± 0.03°
• β: 77.4 ± 0.03°
• γ: 71.54 ± 0.03°
• Cell volume: 1343.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0713
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No