Information card for entry 4023388

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](OC1=O)[C@@H]1C([C@]2(CC1)C)(C)C)c1ccccc1C)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: 11.432 ± 0.0012 Å
• b: 15.4131 ± 0.0016 Å
• c: 14.3198 ± 0.0015 Å
• α: 90°
• β: 90.762 ± 0.002°
• γ: 90°
• Cell volume: 2523 ± 0.5 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: 0.0607
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No