Information card for entry 1504731

Structure parameters

• Formula: C21 H31 Cl N O6 P
• Calculated formula: C21 H31 Cl N O6 P
• SMILES: Clc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@]2(P(=O)(OCC)OCC)C(=O)CCC2)cc1
• Title of publication: Direct catalytic asymmetric Mannich-type reaction of beta-keto phosphonate using a dinuclear Ni2-Schiff base complex.
• Authors of publication: Chen, Zhihua; Yakura, Kenichiro; Matsunaga, Shigeki; Shibasaki, Masakatsu
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 15
• Pages of publication: 3239 - 3242
• a: 10.4863 ± 0.0004 Å
• b: 10.1556 ± 0.0004 Å
• c: 10.9469 ± 0.0005 Å
• α: 90°
• β: 95.391 ± 0.002°
• γ: 90°
• Cell volume: 1160.63 ± 0.08 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No