Information card for entry 4022083

Structure parameters

• Formula: C29 H41 N O2 Se
• Calculated formula: C29 H41 N O2 Se
• SMILES: [Se]([C@@H]1C(O[C@H](CN(C1)C(C)([C@H]1[C@H](O)C[C@@H](CC1)C)C)c1ccccc1)(C)C)c1ccccc1
• Title of publication: Diastereoselective Synthesis of Enantiopure Morpholines by Electrophilic Selenium-Induced 6-exo Cyclizations on Chiral 3-Allyl-2-hydroxymethylperhydro-1,3-benzoxazine Derivatives
• Authors of publication: Rafael Pedrosa; Celia Andrés; Pilar Mendiguchía; Javier Nieto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8854 - 8863
• a: 6.777 ± 0.003 Å
• b: 16.509 ± 0.007 Å
• c: 24.731 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2767 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No