Information card for entry 4119553

Structure parameters

• Formula: C17 H20 N2 O2
• Calculated formula: C17 H20 N2 O2
• SMILES: O=C(N1C2C(=C(C(=O)CC2)c2ccccc2)CC1)N(C)C
• Title of publication: Directing Group Enhanced Carbonylative Ring Expansions of Amino-Substituted Cyclopropanes: Rhodium-Catalyzed Multicomponent Synthesis of N-Heterobicyclic Enones
• Authors of publication: Megan H. Shaw; Ekaterina Y. Melikhova; Daniel P. Kloer; William G. Whittingham; John F. Bower
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4992 - 4995
• a: 11.3128 ± 0.0004 Å
• b: 10.1697 ± 0.0004 Å
• c: 12.9898 ± 0.0005 Å
• α: 90°
• β: 102.653 ± 0.002°
• γ: 90°
• Cell volume: 1458.15 ± 0.1 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: 0.044
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No