Information card for entry 1503302

Structure parameters

• Formula: C14 H17 N O5
• Calculated formula: C14 H17 N O5
• SMILES: [C@@]1(CC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]12)C3)(C(=O)OCC)CN(=O)=O.[C@]1(CC(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]12)C3)(C(=O)OCC)CN(=O)=O
• Title of publication: Regioselectivity in intermolecular Pauson-Khand reactions of dissymmetric fluorinated alkynes.
• Authors of publication: Kizirian, Jean-Claude; Aiguabella, Nuria; Pesquer, Albert; Fustero, Santos; Bello, Paula; Verdaguer, Xavier; Riera, Antoni
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 5620 - 5623
• a: 8.2737 ± 0.0003 Å
• b: 8.8338 ± 0.0003 Å
• c: 8.9645 ± 0.0003 Å
• α: 95.219 ± 0.002°
• β: 96.834 ± 0.001°
• γ: 101.066 ± 0.001°
• Cell volume: 634.08 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No