Information card for entry 7240648

Structure parameters

• Formula: C9 H17 N O5 P2
• Calculated formula: C9 H17 N O5 P2
• SMILES: P(=O)(O)C[NH+](CP(=O)[O-])Cc1ccccc1.O
• Title of publication: Selective and clean synthesis of aminoalkyl-H-phosphinic acids from hypophosphorous acid by phospha-Mannich reaction
• Authors of publication: Urbanovský, Peter; Kotek, Jan; Císařová, Ivana; Hermann, Petr
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 36
• Pages of publication: 21329 - 21349
• a: 7.0189 ± 0.0003 Å
• b: 5.7569 ± 0.0002 Å
• c: 15.9662 ± 0.0008 Å
• α: 90°
• β: 98.694 ± 0.002°
• γ: 90°
• Cell volume: 637.73 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No