Information card for entry 1506994

Structure parameters

• Formula: C25 H39 N O5
• Calculated formula: C25 H39 N O5
• SMILES: OC(c1ccc(cc1)OC)C(=C\C(C)(C)C)\C(=O)C(C)(C)OC(=O)N(C(C)C)C(C)C
• Title of publication: Stereoselective synthesis of Baylis-Hillman-type adducts via allenolates generated by acyl migration.
• Authors of publication: Gudimalla, Nagaraju; Fröhlich, Roland; Hoppe, Dieter
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 4005 - 4008
• a: 8.395 ± 0.001 Å
• b: 16.627 ± 0.001 Å
• c: 17.977 ± 0.001 Å
• α: 90°
• β: 92.14 ± 0.01°
• γ: 90°
• Cell volume: 2507.5 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0523
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No