Information card for entry 1518570

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: C1(=O)C=C(c2ccccc2)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: 9.0807 ± 0.0002 Å
• b: 9.5935 ± 0.0002 Å
• c: 12.844 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1118.91 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No