Information card for entry 4036541

Structure parameters

• Formula: C12 H15 N3 O4
• Calculated formula: C12 H15 N3 O4
• SMILES: c1(c2CC(CC(=C)n2nn1)(C(=O)OC)C(=O)OC)C
• Title of publication: Broad Scope Aminocyclization of Enynes with Cationic JohnPhos-Gold(I) Complex as the Catalyst.
• Authors of publication: Miller, Ricarda; Carreras, Javier; Muratore, Michael E.; Gaydou, Morgane; Camponovo, Francesco; Echavarren, Antonio M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 1839 - 1849
• a: 7.886 ± 0.002 Å
• b: 16.68 ± 0.005 Å
• c: 9.935 ± 0.003 Å
• α: 90°
• β: 102.028 ± 0.007°
• γ: 90°
• Cell volume: 1278.1 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No