Information card for entry 7050161

Structure parameters

• Formula: C9 H14 N O4 P
• Calculated formula: C9 H14 N O4 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: 13.261 ± 0.002 Å
• b: 6.604 ± 0.002 Å
• c: 13.588 ± 0.002 Å
• α: 90°
• β: 119.09 ± 0.02°
• γ: 90°
• Cell volume: 1039.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No