Information card for entry 1506958

Structure parameters

• Formula: C29 H39 N3 O8
• Calculated formula: C29 H39 N3 O8
• SMILES: C(=O)(OC(C)(C)C)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)OC)C(C)C)Cc1ccc(cc1)O
• Title of publication: A new motif in the formation of peptide nanotubes: the crystallographic signature.
• Authors of publication: Ray, Sudipta; Haldar, Debasish; Drew, Michael G. B.; Banerjee, Arindam
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 24
• Pages of publication: 4463 - 4465
• a: 24.3 ± 0.029 Å
• b: 5.062 ± 0.006 Å
• c: 25.97 ± 0.026 Å
• α: 90°
• β: 102.882 ± 0.01°
• γ: 90°
• Cell volume: 3114 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections: 0.1839
• Weighted residual factors for significantly intense reflections: 0.1603
• Goodness-of-fit parameter for all reflections: 1.185
• Goodness-of-fit parameter for significantly intense reflections: 1.272
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No