Information card for entry 2007198

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: 7.533 ± 0.002 Å
• b: 10.306 ± 0.003 Å
• c: 20.139 ± 0.005 Å
• α: 90°
• β: 95.24 ± 0.02°
• γ: 90°
• Cell volume: 1557 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections: 0.1268
• Weighted residual factors for significantly intense reflections: 0.0969
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.031
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No