Information card for entry 1570021

Structure parameters

• Common name: Gandelman417b (Kuldeep)
• Formula: C18 H17 N3
• Calculated formula: C18 H17 N3
• SMILES: N1(N(N(c2cccc3cccc1c23)C)c1ccccc1)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: 9.832 ± 0.003 Å
• b: 11.907 ± 0.004 Å
• c: 12.61 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1476.2 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.1291
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No