Information card for entry 4121775

Structure parameters

• Formula: C22 H29 N O5
• Calculated formula: C22 H29 N O5
• SMILES: C1C[C@H](C([C@H]2CC(=O)[C@H]([C@@H]([C@@]12C)C)C)(C)C)OC(=O)c1ccc(cc1)N(=O)=O.C1C[C@@H](C([C@@H]2CC(=O)[C@@H]([C@H]([C@]12C)C)C)(C)C)OC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Ti(III)-Catalyzed Cyclizations of Ketoepoxypolyprenes: Control over the Number of Rings and Unexpected Stereoselectivities.
• Authors of publication: Morcillo, Sara P.; Miguel, Delia; Resa, Sandra; Martín-Lasanta, Ana; Millán, Alba; Choquesillo-Lazarte, Duane; García-Ruiz, Juan M; Mota, Antonio J.; Justicia, José; Cuerva, Juan M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 19
• Pages of publication: 6943 - 6951
• a: 40.77 ± 0.002 Å
• b: 8.0162 ± 0.0005 Å
• c: 12.5151 ± 0.0009 Å
• α: 90°
• β: 96.608 ± 0.003°
• γ: 90°
• Cell volume: 4063 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No