Information card for entry 4027370

Structure parameters

• Common name: in manuscript 8b
• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: o1c(ncc1CO)c1ccc(OCCCC)cc1
• Title of publication: From Propargylic Amides to Functionalized Oxazoles: Domino Gold Catalysis/Oxidation by Dioxygen
• Authors of publication: A. Stephen K. Hashmi; Maria Camila Blanco Jaimes; Andreas M. Schuster; Frank Rominger
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6394 - 6408
• a: 7.618 ± 0.0018 Å
• b: 10.819 ± 0.003 Å
• c: 15.469 ± 0.004 Å
• α: 90°
• β: 92.552 ± 0.005°
• γ: 90°
• Cell volume: 1273.7 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No