Information card for entry 4105635

Structure parameters

• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: c12cc(ccc1C(=O)[C@H]1C[C@@H](N2O1)OCC)C.c12cc(ccc1C(=O)[C@@H]1C[C@H](N2O1)OCC)C
• Title of publication: Gold-Catalyzed Stereoselective Synthesis of Azacyclic Compounds through a Redox/[2 + 2 + 1] Cycloaddition Cascade of Nitroalkyne Substrates
• Authors of publication: Appaso Mahadev Jadhav; Sabyasachi Bhunia; Hsin-Yi Liao; Rai-Shung Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1769 - 1771
• a: 11.3656 ± 0.0008 Å
• b: 13.4721 ± 0.0009 Å
• c: 7.4844 ± 0.0005 Å
• α: 90°
• β: 94.562 ± 0.001°
• γ: 90°
• Cell volume: 1142.37 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No