Information card for entry 2108108

Structure parameters

• Formula: C30 H48 N6 O11
• Calculated formula: C30 H48 N6 O11
• SMILES: C1C(=O)N(CC#C)CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N1CCOC)CCOC)CC#C)CCOC)CCOC.O
• Title of publication: Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains
• Authors of publication: Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 399 - 412
• a: 8.363 ± 0.004 Å
• b: 9.394 ± 0.004 Å
• c: 21.648 ± 0.01 Å
• α: 78.362 ± 0.005°
• β: 88.664 ± 0.007°
• γ: 83.547 ± 0.005°
• Cell volume: 1655.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.2952 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes