Information card for entry 2015335

Structure parameters

• Common name: Z-Thr(OBn)-Aib-N(Me)Ph
• Chemical name: O-benzyl-N-(benzyloxycarbonyl)threonyl-2,N-dimethylalaninanilide
• Formula: C30 H35 N3 O5
• Calculated formula: C30 H35 N3 O5
• SMILES: O(Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C(=O)N(c1ccccc1)C)(C)C)[C@H](OCc1ccccc1)C
• Title of publication: Di- and tripeptide segments of zervamicin II-2: Z-Thr(OBn)-Aib-N(Me)Ph and Z-Val-Aib-Hyp(OBn)-OMe
• Authors of publication: Linden, Anthony; Pradeille, Nicolas; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o249 - o252
• a: 10.4178 ± 0.0002 Å
• b: 10.6996 ± 0.0002 Å
• c: 24.6636 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2749.16 ± 0.09 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes