Information card for entry 7151066

Structure parameters

• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: c1cc(ccc1C(=O)/C(=C/CC)CC)N(=O)=O
• Title of publication: Acyl palladium species in synthesis: single-step synthesis of alpha,beta-unsaturated ketones from acid chlorides.
• Authors of publication: Cox, Russell J.; Evitt, Andrew S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 229 - 232
• a: 8.2761 ± 0.0017 Å
• b: 10.042 ± 0.002 Å
• c: 15.189 ± 0.003 Å
• α: 74.44 ± 0.03°
• β: 81.7 ± 0.03°
• γ: 82.47 ± 0.03°
• Cell volume: 1197.7 ± 0.5 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: 0.1605
• Residual factor for significantly intense reflections: 0.1222
• Weighted residual factors for significantly intense reflections: 0.2105
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.482
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No