Information card for entry 7126132

Structure parameters

• Formula: C25 H30 Cl4 N6 O
• Calculated formula: C25 H30 Cl4 N6 O
• SMILES: C1(CCCC1)(c1nnnn1CCCC(=O)NCc1ccccc1)NCc1ccc(cc1)Cl.C(Cl)(Cl)Cl
• Title of publication: 'Atypical Ugi' tetrazoles.
• Authors of publication: Abdelraheem, Eman M. M.; Goodwin, Imogen; Shaabani, Shabnam; de Haan, Michel P.; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1799 - 1802
• a: 10.3164 ± 0.0004 Å
• b: 15.7661 ± 0.0006 Å
• c: 18.2979 ± 0.0006 Å
• α: 68.115 ± 0.003°
• β: 89.376 ± 0.003°
• γ: 87.542 ± 0.003°
• Cell volume: 2759.08 ± 0.18 ų
• Cell temperature: 132 ± 4 K
• Ambient diffraction temperature: 132 ± 4 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No