Information card for entry 4131923

Structure parameters

• Formula: C21 H21 N O5
• Calculated formula: C21 H21 N O5
• SMILES: O=C1c2c(N(CCC1)C(=O)OCc1ccccc1)ccc(c2)C(=O)OCC
• Title of publication: Modular Access to Azepines by Directed Carbonylative C-C Bond Activation of Aminocyclopropanes.
• Authors of publication: Wang, Gang-Wei; Bower, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 8
• Pages of publication: 2743 - 2747
• a: 6.4957 ± 0.0003 Å
• b: 9.6763 ± 0.0005 Å
• c: 14.8709 ± 0.0007 Å
• α: 97.388 ± 0.002°
• β: 95.474 ± 0.002°
• γ: 100.439 ± 0.002°
• Cell volume: 904.82 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No