Information card for entry 7050162

Structure parameters

• Formula: C9 H18 N O6 P
• Calculated formula: C9 H18 N O6 P
• Title of publication: Experimental and ab initio calculated structures of 2-aminoindan-2-phosphonic acid, a potent inhibitor of phenylalanine ammonia-lyase, and theoretical studies of its binding to the model enzyme structure
• Authors of publication: Jerzy Zon; Nikolaus Amrhein; Roman Gancarz; Maria Kucharska-Zon; R. Latajka; Piotr Miziak; W.Sawka-Dobrowolska; Wojciech Szczepanik; Borys Szefczyk
• Journal of publication: New J.Chem.(Nouv.J.Chim.)
• Year of publication: 2004
• a: 25.237 ± 0.006 Å
• b: 6.167 ± 0.002 Å
• c: 20.349 ± 0.006 Å
• α: 90°
• β: 122.95 ± 0.03°
• γ: 90°
• Cell volume: 2657.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No