Information card for entry 1556913

Structure parameters

• Formula: C20 H19 N3 O
• Calculated formula: C20 H19 N3 O
• SMILES: O=C(N1N[C@@H](c2ccccc2)CCC1)c1nc2ccccc2cc1
• Title of publication: Readily accessible sp³-rich cyclic hydrazine frameworks exploiting nitrogen fluxionality.
• Authors of publication: Dean, Conor; Rajkumar, Sundaram; Roesner, Stefan; Carson, Nessa; Clarkson, Guy J.; Wills, Martin; Jones, Matthew; Shipman, Michael
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1636 - 1642
• a: 10.10659 ± 0.00011 Å
• b: 5.94958 ± 0.00005 Å
• c: 13.62038 ± 0.0001 Å
• α: 90°
• β: 99.5974 ± 0.0008°
• γ: 90°
• Cell volume: 807.53 ± 0.013 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No