Information card for entry 4023386

Structure parameters

• Formula: C27 H32 N2 O4 S
• Calculated formula: C27 H32 N2 O4 S
• SMILES: S(=O)(=O)(N[C@H]([C@H]1N=C2[C@@H]3C([C@]([C@@H]2OC1=O)(CC3)C)(C)C)c1cccc(c1)C)c1ccc(cc1)C
• Title of publication: A Convenient Route to Enantiopure 3-Aryl-2,3-diaminopropanoic Acids by Diastereoselective Mannich Reaction of Camphor-Based Tricyclic Iminolactone with Imines
• Authors of publication: Huan-Huan Zhang; Xiu-Qin Hu; Xiao Wang; Yong-Chun Luo; Peng-Fei Xu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3634 - 3637
• a: 6.851 ± 0.006 Å
• b: 13.858 ± 0.011 Å
• c: 13.766 ± 0.012 Å
• α: 90°
• β: 101.51 ± 0.013°
• γ: 90°
• Cell volume: 1280.6 ± 1.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No