Information card for entry 4022084

Structure parameters

• Formula: C30 H41 N O2 Se
• Calculated formula: C30 H41 N O2 Se
• SMILES: C[C@]1(O[C@@H](CN2[C@H]1O[C@@H]1C[C@@H](CC[C@H]1C2(C)C)C)C([Se]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: 6.0619 ± 0.0009 Å
• b: 15.504 ± 0.002 Å
• c: 29.274 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2751.4 ± 0.7 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: 0.0493
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No