Information card for entry 2018834

Structure parameters

• Chemical name: Diethyl (4-{[<i>tert</i>-butoxycarbonylglycyl-\ α,β-(<i>Z</i>)-dehydrophenylalanyl]amino}butyl)phosphonate propan-2-ol monosolvate 0.122-hydrate
• Formula: C27 H46.24 N3 O8.12 P
• Calculated formula: C26.9999 H46.244 N3 O8.122 P
• Title of publication: Two phosphonodehydrotripeptides: Boc^0^‒Gly^1^‒Δ(<i>Z</i>)Phe^2^‒α-Abu^3^PO~3~Me~2~ and Boc^0^‒Gly^1^‒Δ(<i>Z</i>)Phe^2^‒α-Nva^3^PO~3~Et~2~
• Authors of publication: Brzuszkiewicz, Anna; Makowski, Maciej; Lisowski, Marek; Lis, Elżbieta; Otreba, Marta; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 277 - 281
• a: 10.131 ± 0.004 Å
• b: 12.866 ± 0.005 Å
• c: 13.368 ± 0.005 Å
• α: 68.9 ± 0.04°
• β: 75.94 ± 0.04°
• γ: 84.11 ± 0.04°
• Cell volume: 1576.7 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.097
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes