Information card for entry 1570020

Structure parameters

• Common name: Gandelman457b (Kuldeep)
• Formula: C15 H19 N3
• Calculated formula: C15 H19 N3
• SMILES: N1(N(N(c2cccc3cccc1c23)C)C(C)C)C
• Title of publication: Nitrenium ions as new versatile reagents for electrophilic amination.
• Authors of publication: Avigdori, Idan; Singh, Kuldeep; Fridman, Natalia; Gandelman, Mark
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 12034 - 12040
• a: 7.804 ± 0.0016 Å
• b: 8.7759 ± 0.0018 Å
• c: 11.326 ± 0.002 Å
• α: 76.189 ± 0.002°
• β: 73.494 ± 0.003°
• γ: 64.373 ± 0.004°
• Cell volume: 664.5 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No