Information card for entry 7203877

Structure parameters

• Chemical name: L-p-boronophenylalanine
• Formula: C9 H12 B N O4
• Calculated formula: C9 H12 B N O4
• Title of publication: Evidence for spontaneous, reversible paracyclophane formation. Aprotic solution structure of the boron neutron capture therapy drug, L-p-boronophenylalanine
• Authors of publication: Shull, Brian K.; Spielvogel, David E.; Gopalaswamy, Ramesh; Sankar, Sabapathy; Boyle, Paul D.; Head, Gerald; Devito, Kevin
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 3
• Pages of publication: 557
• a: 5.3472 ± 0.0003 Å
• b: 7.3229 ± 0.0006 Å
• c: 12.1705 ± 0.0007 Å
• α: 90°
• β: 102.379 ± 0.005°
• γ: 90°
• Cell volume: 465.48 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.031
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.043
• Goodness-of-fit parameter for significantly intense reflections: 1.6
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No