Information card for entry 4033301

Structure parameters

• Formula: C28 H39 Cl2 N4 O4 P
• Calculated formula: C28 H39 Cl2 N4 O4 P
• SMILES: P1(=O)(N([C@H]2[C@H](N1C(C)C)CCCC2)C(C)C)N[C@H](c1ccccc1)[C@@]1(N=C(OC1=O)c1occc1)C.ClCCl
• Title of publication: Group-Assisted Purification (GAP) chemistry for Asymmetric Mannich-type reaction of chiral N-phosphonyl imines with azlactones leading to syntheses of α-quaternary α, β-diamino acid derivatives.
• Authors of publication: Zhang, Haowei; Yang, Zhen; Zhao, Brian Nlong; Li, Guigen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 10.4345 ± 0.0009 Å
• b: 17.0184 ± 0.0014 Å
• c: 17.4029 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3090.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1203
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No