Information card for entry 2007197

Structure parameters

• Formula: C17 H10 F7 N O
• Calculated formula: C17 H10 F7 N O
• SMILES: [C@]1(C(=C(F)C(=O)N2C=CC=C[C@@H]12)C(F)(F)F)(C(F)(F)F)c1ccccc1.[C@@]1(C(=C(F)C(=O)N2C=CC=C[C@H]12)C(F)(F)F)(C(F)(F)F)c1ccccc1
• Title of publication: The (1<i>S</i>,9a<i>R</i>) and (1<i>S</i>,9a<i>S</i>) Relative Configurations of 3-Fluoro-1,9a-dihydro-1-phenyl-1,2-bis(trifluoromethyl)-4<i>H</i>-quinolizin-4-one
• Authors of publication: Swenson, Dale C.; Yamamoto, Michiharu; Burton, Donald J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: IUC9800009
• a: 8.543 ± 0.003 Å
• b: 12.76 ± 0.004 Å
• c: 7.8 ± 0.003 Å
• α: 98.39 ± 0.03°
• β: 114.84 ± 0.03°
• γ: 88.36 ± 0.03°
• Cell volume: 762.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.193
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections: 0.1861
• Weighted residual factors for significantly intense reflections: 0.1354
• Goodness-of-fit parameter for all reflections: 0.978
• Goodness-of-fit parameter for significantly intense reflections: 1.133
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No