Information card for entry 1506992

Structure parameters

• Formula: C28 H39 N O4
• Calculated formula: C28 H39 N O4
• SMILES: N(C(C)C)(C(C)C)C(=O)OC(C)(C)C(=O)C(=C\C(C)(C)C)\[C@@H](O)c1cc2ccccc2cc1
• 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: 8.66 ± 0.001 Å
• b: 13.115 ± 0.001 Å
• c: 23.23 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2638.4 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No