Information card for entry 1556908

Structure parameters

• Formula: C20 H23 N3 O3
• Calculated formula: C20 H23 N3 O3
• SMILES: O=C(N1N(CC(C)C)CC[C@H]1c1ccccc1)c1ccc(N(=O)=O)cc1
• 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: 7.191 ± 0.0001 Å
• b: 13.5045 ± 0.0001 Å
• c: 18.6644 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1812.52 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No