Information card for entry 7031170

Structure parameters

• Common name: Z-Aib-2Dpy-Aib-OCH33
• Formula: C29 H33 N5 O6
• Calculated formula: C29 H33 N5 O6
• SMILES: N(C(C)(C)C(=O)NC(C(=O)NC(C(=O)OC)(C)C)(c1ccccn1)c1ccccn1)C(=O)OCc1ccccc1
• Title of publication: Conformational and coordination properties of a peptide containing the novel α,α-bis(2-pyridyl)glycine amino acidElectronic supplementary information (ESI) available: Figs. 1S, 2S. See http://www.rsc.org/suppdata/dt/b2/b209199b/
• Authors of publication: Di Costanzo, Luigi; Geremia, Silvano; Randaccio, Lucio; Ichino, Tomoyuki; Yanagihara, Ryoji; Yamada, Takashi; Marasco, Daniela; Lombardi, Angela; Pavone, Vincenzo
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 5
• Pages of publication: 787
• a: 11.634 ± 0.003 Å
• b: 18.948 ± 0.003 Å
• c: 13.398 ± 0.002 Å
• α: 90°
• β: 94.24 ± 0.02°
• γ: 90°
• Cell volume: 2945.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1856
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No