Information card for entry 4026937

Structure parameters

• Formula: C14 H13 F O3
• Calculated formula: C14 H13 F O3
• SMILES: C1([C@@H]2CC[C@H]1[C@]13[C@H]4C[C@@H]([C@]21C(=O)OC3=O)C=C4)F.C1([C@H]2CC[C@@H]1[C@@]13[C@@H]4C[C@H]([C@@]21C(=O)OC3=O)C=C4)F
• Title of publication: Interaction of a C-F Bond with the π-System of a C=C Bond or "Head On" with a Proximate C-H Bond
• Authors of publication: Michael T. Scerba; Steven Bloom; Nathan Haselton; Maxime Siegler; Jake Jaffe; Thomas Lectka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1605 - 1609
• a: 11.8147 ± 0.0003 Å
• b: 13.0024 ± 0.0003 Å
• c: 14.156 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174.64 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No