Information card for entry 1553438

Structure parameters

• Formula: C41 H34 O6
• Calculated formula: C41 H34 O6
• SMILES: O=C1OC(=C2\[C@@](O)(C(=C([C@]2(O)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)\c2c1cccc2.O=C(OCC)C.O=C1OC(=C2\[C@](O)(C(=C([C@@]2(O)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)\c2c1cccc2.O=C(OCC)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: 9.5936 ± 0.0012 Å
• b: 9.4163 ± 0.0012 Å
• c: 34.688 ± 0.005 Å
• α: 90°
• β: 93.15 ± 0.003°
• γ: 90°
• Cell volume: 3128.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.068
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No