Information card for entry 4502268

Structure parameters

• Formula: C26 H32 N3 O6.5
• Calculated formula: C26 H32 N3 O6.5
• SMILES: O=C1NC[C@H](C(=O)OCc2ccccc2)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.OCC
• 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: 5.2073 ± 0.0004 Å
• b: 15.1814 ± 0.0012 Å
• c: 16.731 ± 0.0013 Å
• α: 87.588 ± 0.006°
• β: 85.831 ± 0.006°
• γ: 85.803 ± 0.006°
• Cell volume: 1314.72 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1985
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No