Information card for entry 7126134

Structure parameters

• Formula: C34 H36 N6 O
• Calculated formula: C34 H36 N6 O
• SMILES: O=C(NCc1ccccc1)Cn1nnnc1C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)C
• 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: 11.2953 ± 0.0014 Å
• b: 11.412 ± 0.001 Å
• c: 13.0664 ± 0.0013 Å
• α: 70.404 ± 0.009°
• β: 73.213 ± 0.01°
• γ: 70.603 ± 0.01°
• Cell volume: 1466.5 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No