Information card for entry 4082254

Structure parameters

• Common name: cmc0431a
• Formula: C31 H31.5 Cl N O1.25 P Pd
• Calculated formula: C31 H31.5 Cl N O1.25 P Pd
• SMILES: [Pd]1(Cl)([N]2=C(OC[C@@H]2c2ccccc2)C(C1)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Endo-Effect-Driven Regioselectivity in the Cyclopalladation of (S)-2-tert-Butyl-4-phenyl-2-oxazoline
• Authors of publication: Mawo, Relindis Y.; Mustakim, Sheikh; Young, Jr., Victor G.; Hoffmann, Mark R.; Smoliakova, Irina P.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1801
• a: 14.1594 ± 0.0015 Å
• b: 20.725 ± 0.002 Å
• c: 37.503 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11005 ± 2 ų
• Cell temperature: 95 ± 1 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.49594 Å
• Duplicate of: 4072915
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No