Information card for entry 4123850

Structure parameters

• Formula: C17 H21 N O4
• Calculated formula: C17 H21 N O4
• SMILES: O=C1N2C(CCC(=O)CC1)c1c(CC2)cc(OC)c(OC)c1
• Title of publication: Modular Access to Substituted Azocanes via a Rhodium-Catalyzed Cycloaddition-Fragmentation Strategy.
• Authors of publication: Shaw, Megan H.; Croft, Rosemary A.; Whittingham, William G.; Bower, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8054 - 8057
• a: 8.9328 ± 0.0003 Å
• b: 13.8493 ± 0.0004 Å
• c: 12.2908 ± 0.0003 Å
• α: 90°
• β: 101.453 ± 0.002°
• γ: 90°
• Cell volume: 1490.26 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0535
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No