Information card for entry 1515446

Structure parameters

• Common name: HF176A10B15
• Formula: C12 H17 N O2
• Calculated formula: C12 H17 N O2
• SMILES: O1CCN(C1=O)/C=C/1[C@H](C=C[C@H](C1)C)C.O1CCN(C1=O)/C=C/1[C@@H](C=C[C@@H](C1)C)C
• Title of publication: Gold(i)-catalyzed intermolecular (4 + 2) cycloaddition of allenamides and acyclic dienes
• Authors of publication: Faustino, Hélio; López, Fernando; Castedo, Luis; Mascareñas, José L.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 633
• a: 16.985 ± 0.003 Å
• b: 5.1183 ± 0.0009 Å
• c: 12.565 ± 0.002 Å
• α: 90°
• β: 103.577 ± 0.003°
• γ: 90°
• Cell volume: 1061.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No