Information card for entry 1554146

Structure parameters

• Common name: L-Strap
• Formula: C22 H23 N O2
• Calculated formula: C22 H23 N O2
• SMILES: O/C(=C1\C(=O)c2c(C1)cc(N1CCCCCC1)cc2)c1ccccc1
• Title of publication: Environment-Sensitive Azepane-Substituted β-Diketones and Difluoroboron Complexes with Restricted C‒C Bond Rotation
• Authors of publication: Wang, Fang; DeRosa, Christopher A.; Song, Daniel; Dickie, Diane A.; Fraser, Cassandra L.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 37
• Pages of publication: 23124
• a: 14.715 ± 0.007 Å
• b: 13.139 ± 0.006 Å
• c: 17.882 ± 0.012 Å
• α: 90°
• β: 104.31 ± 0.013°
• γ: 90°
• Cell volume: 3350 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1565
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No