Information card for entry 4502267

Structure parameters

• Formula: C25.5 H31 N3 O6.5
• Calculated formula: C25.5 H31 N3 O6.5
• SMILES: c1(ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C(=O)NC[C@@H]1C(=O)OCc1ccccc1.OC
• Title of publication: A Network of Small Molecules Connected by Cross-Linked NH Bonds
• Authors of publication: Angelici, Gaetano; Castellucci, Nicola; Contaldi, Simone; Falini, Giuseppe; Hofmann, Hans-Jörg; Monari, Magda; Tomasini, Claudia
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 244
• a: 5.1881 ± 0.0012 Å
• b: 14.875 ± 0.003 Å
• c: 16.853 ± 0.004 Å
• α: 87.477 ± 0.003°
• β: 87.054 ± 0.003°
• γ: 84.96 ± 0.003°
• Cell volume: 1292.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No