Information card for entry 7103304

Structure parameters

• Formula: C168 H172 N30 O68 Sr3
• Calculated formula: C168 H168 N30 O68 Sr3
• SMILES: [Sr]12345([O]=C6N(CC7N(CC(=[O]2)N(CC2=[O][Sr]89([O]=7)([O]=C7N(CC%10=[O][Sr]%11%12%13%14([O]=C(N(C7)CCOCc7ccccc7)CN(C(=[O]9)CN(C(=[O]%11)CN(C(=[O]8)CN%10CCOCc7ccccc7)CCOCc7ccccc7)CCOCc7ccccc7)CCOCc7ccccc7)(Oc7c(N(=O)=O)cc(N(=O)=O)cc7N(=O)=[O]%12)(Oc7c(cc(cc7N(=[O]%13)=O)N(=O)=O)N(=O)=O)Oc7c(N(=O)=O)cc(N(=O)=O)cc7N(=[O]%14)=O)CCOCc7ccccc7)[O]=C(N(C6)CCOCc6ccccc6)CN(C(=[O]1)CN2CCOCc1ccccc1)CCOCc1ccccc1)CCOCc1ccccc1)CCOCc1ccccc1)CCOCc1ccccc1)(Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=[O]3)(Oc1c(cc(cc1N(=[O]4)=O)N(=O)=O)N(=O)=O)Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=[O]5)=O.O.O
• Title of publication: Synthesis, structures, and properties of nine-, twelve-, and eighteen-membered N-benzyloxyethyl cyclic alpha-peptoids.
• Authors of publication: Maulucci, N; Izzo, I; Bifulco, G; Aliberti, A; De Cola, C; Comegna, D; Gaeta, C; Napolitano, A; Pizza, C; Tedesco, C; Flot, D; De Riccardis, F
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 33
• Pages of publication: 3927 - 3929
• a: 18.895 ± 0.005 Å
• b: 24.546 ± 0.003 Å
• c: 19.252 ± 0.003 Å
• α: 90°
• β: 96.304 ± 0.011°
• γ: 90°
• Cell volume: 8875 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.873 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No