Information card for entry 4130804

Structure parameters

• Formula: C19 H22 N2 O
• Calculated formula: C19 H22 N2 O
• Title of publication: Capture-Collapse Heterocyclization: 1,3-Diazepanes by C-N Reductive Elimination from Rhodacyclopentanones.
• Authors of publication: McCreanor, Niall G.; Stanton, Steven; Bower, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11465 - 11468
• a: 17.6684 ± 0.0006 Å
• b: 50.2977 ± 0.0016 Å
• c: 7.4226 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6596.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No