Information card for entry 7152010

Structure parameters

• Formula: C18 H15 N O3
• Calculated formula: C18 H15 N O3
• SMILES: c1(ccccc1)C1=N[C@]2(C(=O)O1)[C@H](CC=CC2)c1ccco1.c1(ccccc1)C1=N[C@@]2(C(=O)O1)[C@@H](CC=CC2)c1ccco1
• 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: 18.004 ± 0.003 Å
• b: 39.249 ± 0.006 Å
• c: 8.1408 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5752.6 ± 1.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.675
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No