Information card for entry 7105603

Structure parameters

• Common name: benzylamine (benzylamino-2-hydroxypropionato)-2- hydroxypropionato phosphonate
• Chemical name: benzylamine (benzylamino-2-hydroxypropionato)-2-hydroxypropionato phosphonate
• Formula: C27 H38 N3 O8 P
• Calculated formula: C27 H38 N3 O8 P
• SMILES: P(=O)([O-])([C@](O)(C(=O)NCc1ccccc1)C)[C@](O)(C(=O)[O-])C.O.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1.P(=O)([O-])([C@@](O)(C(=O)NCc1ccccc1)C)[C@@](O)(C(=O)[O-])C.O.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
• Title of publication: On the prebiotic potential of reduced oxidation state phosphorus: the H-phosphinate-pyruvate system.
• Authors of publication: Bryant, David E.; Marriott, Katie E. R.; Macgregor, Stuart A.; Kilner, Colin; Pasek, Matthew A.; Kee, Terence P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 3726 - 3728
• a: 10.1313 ± 0.0013 Å
• b: 10.6117 ± 0.0015 Å
• c: 14.621 ± 0.002 Å
• α: 99.47 ± 0.007°
• β: 100.513 ± 0.007°
• γ: 99.949 ± 0.007°
• Cell volume: 1490.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No