Information card for entry 1553099

Structure parameters

• Chemical name: tert-Butyl (1R,2S,3R,6R,7S,9S)-6-phenyl-8-oxa-2- azatetracyclo[7.7.0.02,7.011,16]hexadeca-11(16),12,14- triene-3-carboxylate
• Formula: C25 H29 N O3
• Calculated formula: C25 H29 N O3
• SMILES: [C@H]12N3[C@H](CC[C@@H]([C@@H]3O[C@H]1Cc1ccccc21)c1ccccc1)C(=O)OC(C)(C)C
• Title of publication: A highly stereo-controlled protocol to prepare pipecolic acids based on Heck and cyclohydrocarbonylation reactions
• Authors of publication: Arena, Giada; Cini, Elena; Petricci, Elena; Randino, Rosario; Taddei, Maurizio
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 526
• a: 5.572 ± 0.0004 Å
• b: 15.48 ± 0.001 Å
• c: 25.4858 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2198.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1451
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.69
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No