Information card for entry 2108109

Structure parameters

• Formula: C30 H46 N6 O10
• Calculated formula: C30 H46 N6 O10
• SMILES: O=C1N(CC#C)CC(=O)N(CC(=O)N(CC(=O)N(CC#C)CC(=O)N(CC(=O)N(C1)CCOC)CCOC)CCOC)CCOC
• 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: 9.0367 ± 0.0017 Å
• b: 10.6221 ± 0.0018 Å
• c: 18.022 ± 0.003 Å
• α: 90°
• β: 102.661 ± 0.004°
• γ: 90°
• Cell volume: 1687.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1017
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes