Information card for entry 7152011

Structure parameters

• Formula: C22 H21 N O3
• Calculated formula: C21 H21 N O3
• SMILES: c1(ccccc1)C(=O)N[C@]1([C@H](c2ccccc2)CC=CC1)C(=O)OC.c1(ccccc1)C(=O)N[C@@]1([C@@H](c2ccccc2)CC=CC1)C(=O)OC
• Title of publication: Amphiphilic allylation of arylidene-1,3-oxazol-5(4H)-one using bis-π-allylpalladium complexes: an approach to synthesis of cyclohexyl and cyclohexenyl α-amino acids.
• Authors of publication: Genady, Afaf R.; Nakamura, Hiroyuki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 7180 - 7189
• a: 10.6098 ± 0.0013 Å
• b: 18.036 ± 0.002 Å
• c: 9.5122 ± 0.0012 Å
• α: 90°
• β: 98.751 ± 0.001°
• γ: 90°
• Cell volume: 1799 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No