Information card for entry 7062191

Structure parameters

• Formula: C24 H27 N3 O4
• Calculated formula: C24 H27 N3 O4
• SMILES: O1C(=O)/C(C(=O)c2ccc(N(CCC)CCC)cc12)=C/Nc1ccc(cc1)C(=N\O)\C
• Title of publication: Killing two birds with one stone: phosphorylation by a tabun mimic and subsequent capture of cyanide using a single fluorescent chemodosimeter
• Authors of publication: Mia, Rashid; Cragg, Peter J.; Fronczek, Frank R.; Wallace, Karl J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 44
• Pages of publication: 21278 - 21286
• a: 5.1039 ± 0.0003 Å
• b: 14.0847 ± 0.0008 Å
• c: 15.9717 ± 0.0009 Å
• α: 69.32 ± 0.004°
• β: 87.965 ± 0.005°
• γ: 80.713 ± 0.004°
• Cell volume: 1059.81 ± 0.11 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1551
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No