Information card for entry 1518571

Structure parameters

• Formula: C8 H13 N O3
• Calculated formula: C8 H13 N O3
• SMILES: C1(=O)C=C(CO)OCCCN1C
• Title of publication: Synthesis of Oxazocenones via Gold(I)-Catalyzed 8-Endo-Dig Hydroalkoxylation of Alkynamides.
• Authors of publication: Scully, Stephen S.; Zheng, Shao-Liang; Wagner, Bridget K.; Schreiber, Stuart L.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 418 - 421
• a: 7.0255 ± 0.0007 Å
• b: 8.3274 ± 0.0008 Å
• c: 8.5054 ± 0.0008 Å
• α: 64.8193 ± 0.0014°
• β: 75.8585 ± 0.0015°
• γ: 86.3999 ± 0.0015°
• Cell volume: 436.19 ± 0.07 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: 0.0375
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No