Information card for entry 2009224

Structure parameters

• Chemical name: N-[2-(2-formylphenyl)ethyl]-2-fluoro-4-nitroaniline
• Formula: C15 H13 F N2 O3
• Calculated formula: C15 H13 F N2 O3
• SMILES: C(=O)c1ccccc1CCNc1c(cc(cc1)N(=O)=O)F
• Title of publication: 2-(2-Fluoro-4-nitroanilinoethyl)benzaldehyde and <i>N</i>-(2-fluoro-4-nitrophenyl)-1-methoxy-1,2,3,4-tetrahydroisoquinoline
• Authors of publication: Clegg, William; Elsegood, Mark R. J.; Stanforth, Stephen P.; Hedley, K. Andrew; Stanley, Alan L.; Raper, Eric S.; Creighton, James R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2163 - 2167
• a: 8.057 ± 0.0014 Å
• b: 11.564 ± 0.002 Å
• c: 14.445 ± 0.002 Å
• α: 90°
• β: 95.225 ± 0.004°
• γ: 90°
• Cell volume: 1340.3 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No