Information card for entry 7126133

Structure parameters

• Formula: C22 H31 N7 O
• Calculated formula: C22 H31 N7 O
• SMILES: O=C1N[C@H](c2n(nnn2)CCCCCCN[C@H]1C(C)C)Cc1c2ccccc2[nH]c1.O=C1N[C@@H](c2n(nnn2)CCCCCCN[C@@H]1C(C)C)Cc1c2ccccc2[nH]c1
• 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: 9.8856 ± 0.0006 Å
• b: 10.418 ± 0.0005 Å
• c: 42.5525 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4382.4 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2098
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No