Information card for entry 4030591

Structure parameters

• Formula: C15 H21 Br N O6 P
• Calculated formula: C15 H21 Br N O6 P
• SMILES: N(=O)(=O)[C@](P(=O)(OCC)OCC)(CCC(=O)c1ccc(Br)cc1)C
• 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: 10.158 ± 0.005 Å
• b: 6.593 ± 0.005 Å
• c: 13.228 ± 0.005 Å
• α: 90 ± 0.004°
• β: 98.716 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 875.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No