Information card for entry 4120199

Structure parameters

• Formula: C16 H12 D N O4
• Calculated formula: C16 H12 D N O4
• SMILES: OC(=O)/C(NC(=O)c1ccccc1)=C([2H])/c1ccc(O)cc1
• Title of publication: A Bacterial Tyrosine Aminomutase Proceeds through Retention or Inversion of Stereochemistry To Catalyze Its Isomerization Reaction
• Authors of publication: Udayanga Wanninayake; Kevin D. Walker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11193 - 11204
• a: 21.9423 ± 0.0002 Å
• b: 8.3189 ± 0.0001 Å
• c: 16.4072 ± 0.0002 Å
• α: 90°
• β: 117.262 ± 0.001°
• γ: 90°
• Cell volume: 2662.23 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No