Information card for entry 2004568

Structure parameters

• Formula: C44 H50 N6 O8
• Calculated formula: C44 H50 N6 O8
• SMILES: O=C1[C@H](Cc2ccccc2)N2CCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCN([C@H](C(=O)NCC2=O)Cc2ccccc2)C(=O)[C@@H]1Cc1ccccc1.O.O
• Title of publication: A Cyclic Hexa-Pseudopeptide Constructed from <i>N</i>,<i>N</i>'-Ethylene-Bridged (<i>S</i>)-Phenylalanyl-(<i>S</i>)-Phenylalanine and Glycine
• Authors of publication: Miyake, H.; Yamashita, T.; Hirotsu, K.; Kojima, Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 681 - 684
• a: 7.055 ± 0.003 Å
• b: 19.118 ± 0.005 Å
• c: 15.568 ± 0.005 Å
• α: 90°
• β: 98.32 ± 0.04°
• γ: 90°
• Cell volume: 2077.7 ± 1.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for significantly intense reflections: 1.63
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No