Information card for entry 7153365

Structure parameters

• Formula: C16 H13 F3 N2 O3
• Calculated formula: C16 H13 F3 N2 O3
• SMILES: C1(=O)OC2(C)CN(C(=O)C(F)(F)F)CCc3c4ccccc4n1c23
• Title of publication: Formation and reactions of azepino[4,5-b]indoles: an unprecedented ozone reaction in the formation of novel benzo[c]naphthyridinones.
• Authors of publication: Stewart, Scott G.; Ghisalberti, Emilio L.; Skelton, Brian W.; Heath, Charles H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3563 - 3570
• a: 7.7998 ± 0.0005 Å
• b: 8.4873 ± 0.0005 Å
• c: 11.8596 ± 0.0006 Å
• α: 72.423 ± 0.005°
• β: 80.473 ± 0.005°
• γ: 72.51 ± 0.006°
• Cell volume: 711.42 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No