Information card for entry 4127669

Structure parameters

• Formula: C25 H20 N4 O5
• Calculated formula: C25 H20 N4 O5
• SMILES: O=C(Nc1cc(N[C@@H](C)c2ccc3ccccc3c2)c(N(=O)=O)cc1N(=O)=O)c1ccccc1
• Title of publication: Quantitative Chiroptical Sensing of Free Amino Acids, Biothiols, Amines, and Amino Alcohols with an Aryl Fluoride Probe.
• Authors of publication: Thanzeel, F. Yushra; Sripada, Archita; Wolf, Christian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 41
• Pages of publication: 16382 - 16387
• a: 6.082 ± 0.004 Å
• b: 8.299 ± 0.007 Å
• c: 20.852 ± 0.015 Å
• α: 90°
• β: 97.49 ± 0.02°
• γ: 90°
• Cell volume: 1043.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No