Information card for entry 4502269

Structure parameters

• Formula: C25 H29 N3 O6
• Calculated formula: C25 H29 N3 O6
• SMILES: O(C(=O)N[C@H](C(=O)N1[C@@H](C(=O)OCc2ccccc2)CNC1=O)Cc1ccccc1)C(C)(C)C
• 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: 10.3361 ± 0.0012 Å
• b: 11.5818 ± 0.0014 Å
• c: 10.4904 ± 0.0013 Å
• α: 90°
• β: 92.6 ± 0.001°
• γ: 90°
• Cell volume: 1254.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No