Information card for entry 4030590

Structure parameters

• Formula: C18 H28 N O8 P
• Calculated formula: C18 H28 N O8 P
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)CC[C@](CC)(N(=O)=O)P(=O)(OCC)OCC
• Title of publication: Quinine-Derived Thiourea and Squaramide Catalyzed Conjugate Addition of α-Nitrophosphonates to Enones: Asymmetric Synthesis of Quaternary α-Aminophosphonates.
• Authors of publication: Bera, Kalisankar; Namboothiri, Irishi N. N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1402 - 1413
• a: 6.9842 ± 0.0003 Å
• b: 8.328 ± 0.0003 Å
• c: 36.1818 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2104.49 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0709
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No