Information card for entry 1556208

Structure parameters

• Formula: C38 H41 N5 O3
• Calculated formula: C38 H41 N5 O3
• SMILES: c1(=O)c(c(c2cc3c4c(c2o1)CCCN4CCC3)NCCc1c2ccccc2[nH]c1)/C=N/CCc1c[nH]c2ccccc12.OCC
• Title of publication: Pattern-based sensing of peptides and aminoglycosides with a single molecular probe.
• Authors of publication: Lee, Boram; Chen, Shiyu; Heinis, Christian; Scopelliti, Rosario; Severin, Kay
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 3456 - 3459
• a: 10.1792 ± 0.0009 Å
• b: 11.8174 ± 0.0009 Å
• c: 13.9668 ± 0.0011 Å
• α: 90.426 ± 0.006°
• β: 90.494 ± 0.007°
• γ: 102.848 ± 0.007°
• Cell volume: 1637.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No