Information card for entry 4023248

Structure parameters

• Formula: C165 H201 Br4 Cl3 N16 O32
• Calculated formula: C165 H201 Br4 Cl3 N16 O32
• SMILES: O=C(N[C@H]1[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)COCc2ccc(cc2)Br)COCc2ccccc2)COCc2ccccc2)CCCC1)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)COCc1ccc(cc1)Br)COCc1ccccc1)COCc1ccccc1.c1ccccc1.ClC(Cl)Cl
• Title of publication: Self-Assembly of Noncyclic Bis-D- and L-tripeptides into Higher Order Tubular Constructs: Design, Synthesis, and X-ray Crystal Superstructure
• Authors of publication: Stephen Hanessian; Valerio Vinci; Kamal Fettis; Thierry Maris; Minh Tan Phan Viet
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1181 - 1191
• a: 18.146 ± 0.002 Å
• b: 26.468 ± 0.003 Å
• c: 35.413 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17008 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No