Information card for entry 7153366

Structure parameters

• Formula: C15 H15 F3 N2 O4
• Calculated formula: C15 H15 F3 N2 O4
• SMILES: C1CN(C(=O)C(F)(F)F)C[C@@]2(C(=O)Nc3ccccc3[C@]12O)CO.C1CN(C(=O)C(F)(F)F)C[C@]2(C(=O)Nc3ccccc3[C@@]12O)CO.C1CN(C(=O)C(F)(F)F)C[C@@]2(C(=O)Nc3ccccc3[C@]12O)CO
• 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: 10.0807 ± 0.0002 Å
• b: 19.0872 ± 0.0004 Å
• c: 22.99 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4423.56 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No