Information card for entry 7101415

Structure parameters

• Formula: C18 H24 N2 O3
• Calculated formula: C18 H24 N2 O3
• SMILES: o1c(=O)c(c(c2ccc(cc12)N(CC)CC)CCCC)C=NO
• Title of publication: Detection of chemical warfare simulants by phosphorylation of a coumarin oximate
• Authors of publication: Wallace, Karl J.; Fagbemi, Ruth I.; Folmer-Andersen, Frantz J.; Morey, Jeroni; Lynth, Vincent M.; Anslyn, Eric V.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 37
• Pages of publication: 3886 - 3888
• a: 14.9783 ± 0.0004 Å
• b: 16.9346 ± 0.0006 Å
• c: 13.5481 ± 0.0006 Å
• α: 90°
• β: 99.484 ± 0.002°
• γ: 90°
• Cell volume: 3389.5 ± 0.2 ų
• Cell temperature: 423 ± 2 K
• Ambient diffraction temperature: 156 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2382
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No