Information card for entry 4112543

Structure parameters

• Formula: C13 H16 F N O
• Calculated formula: C13 H16 F N O
• SMILES: FC1([C@]23C=CC=C[C@]12CCC3)C(=O)N(C)C
• Title of publication: Evidence for Specific Solvation of Two Halocarbene Amides
• Authors of publication: Eric M. Tippmann; Matthew S. Platz; Irina B. Svir; Oleksiy V. Klymenko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5750 - 5762
• a: 12.941 ± 0.0002 Å
• b: 6.228 ± 0.0001 Å
• c: 14.697 ± 0.0002 Å
• α: 90°
• β: 105.806 ± 0.001°
• γ: 90°
• Cell volume: 1139.74 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.1195
• Weighted residual factors for significantly intense reflections: 0.1068
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No