Information card for entry 1513491

Structure parameters

• Formula: C50 H47 Br2 N3 O5
• Calculated formula: C50 H47 Br2 N3 O5
• SMILES: Brc1ccc(C(=O)N(C[C@H]2[C@H](N(c3ccc(OC)cc3)C(=O)c3ccc(Br)cc3)[C@H](ON(c3ccccc3)[C@@H]2CCC)C(C)C)c2ccc(OC)cc2)cc1.CCCCC
• Title of publication: Dual-Organocatalyst-Promoted Asymmetric Cascade Reaction: Highly Efficient Construction of Enantiopure Fully Substituted Tetrahydro-1,2-oxazines.
• Authors of publication: Lin, Hua; Sun, Xing-Wen; Lin, Guo-Qiang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 752 - 755
• a: 15.123 ± 0.004 Å
• b: 10.409 ± 0.003 Å
• c: 15.834 ± 0.004 Å
• α: 90°
• β: 95.863 ± 0.004°
• γ: 90°
• Cell volume: 2479.5 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No