Information card for entry 1555958

Structure parameters

• Formula: C53 H44 Cl3 N O P2 Pd
• Calculated formula: C53 H44 Cl3 N O P2 Pd
• SMILES: [Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2C2(C1)c1ccccc1N(C2=O)C.ClC(Cl)Cl
• Title of publication: Pd-Catalyzed Spirocyclization via C-H Activation and Benzyne Insertion.
• Authors of publication: Yoon, Hyung; Lossouarn, Alexis; Landau, Felicitas; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6324 - 6327
• a: 11.7599 ± 0.001 Å
• b: 18.0933 ± 0.0013 Å
• c: 23.3373 ± 0.0019 Å
• α: 90°
• β: 103.385 ± 0.003°
• γ: 90°
• Cell volume: 4830.7 ± 0.7 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 7
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No