Information card for entry 1553436

Structure parameters

• Formula: C37 H26 O2
• Calculated formula: C37 H26 O2
• SMILES: O[C@@H]1c2ccccc2C(=O)C2=C(C(=C([C@]12c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O[C@H]1c2ccccc2C(=O)C2=C(C(=C([C@@]12c1ccccc1)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: 6.514 ± 0.0009 Å
• b: 11.9444 ± 0.0016 Å
• c: 17.215 ± 0.002 Å
• α: 93.28 ± 0.003°
• β: 94.949 ± 0.003°
• γ: 104.241 ± 0.003°
• Cell volume: 1289.2 ± 0.3 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: 0.0549
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No