Information card for entry 7126014

Structure parameters

• Formula: C22 H29 N3
• Calculated formula: C22 H29 N3
• SMILES: N1([C@@H](N2N([C@@H](c3ccc(cc3)C)C1)CCC2)c1ccccc1)C(C)C.N1([C@H](N2N([C@H](c3ccc(cc3)C)C1)CCC2)c1ccccc1)C(C)C
• Title of publication: Expedient iron-catalyzed stereospecific synthesis of triazines via cycloaddition of aziridines with diaziridines.
• Authors of publication: Sarkar, Tanumay; Talukdar, Kangkan; Roy, Subhasish; Punniyamurthy, Tharmalingam
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 23
• Pages of publication: 3381 - 3384
• a: 16.2354 ± 0.0008 Å
• b: 5.8866 ± 0.0004 Å
• c: 20.5287 ± 0.0011 Å
• α: 90°
• β: 93.513 ± 0.004°
• γ: 90°
• Cell volume: 1958.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No