Information card for entry 1555301

Structure parameters

• Formula: C34 H43 N7 O11 S
• Calculated formula: C34 H43 N7 O11 S
• SMILES: O.CS(C)=O.c1(ccc(cc1)C(=O)Nc1c2cccc1OCC(=O)NCCCCNC(=O)c1cccc(C(=O)NCCCCNC(=O)CO2)n1)N(=O)=O
• Title of publication: A General Method for Synthesis of Unclosed Cryptands via H-Bond Templated Macrocyclization and Subsequent Mild Postfunctionalization.
• Authors of publication: Dabrowa, Kajetan; Niedbala, Patryk; Majdecki, Maciej; Duszewski, Piotr; Jurczak, Janusz
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4774 - 4777
• a: 13.5559 ± 0.0002 Å
• b: 16.9708 ± 0.0003 Å
• c: 16.5586 ± 0.0003 Å
• α: 90°
• β: 103.987 ± 0.002°
• γ: 90°
• Cell volume: 3696.43 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No