Information card for entry 2005823

Structure parameters

• Formula: C28 H30 Cl N3 O5
• Calculated formula: C28 H30 Cl N3 O5
• SMILES: [Cl-].[NH3+][C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc2cccc(Oc3ccc(C1)cc3)c2)Cc1ccccc1
• Title of publication: A Cyclic Side-Chain-Linked Biphenyl Ether Tripeptide: H~3~N^+^-<i>cyclo</i>-[Phe^(4{-^<i>O</i>)}-Phe-Phe^(3{-^<i>O</i>)}]-OMe.Cl^{-^}
• Authors of publication: Janetka, J. W.; Satyshur, K. A.; Rich, D. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3112 - 3114
• a: 5.1536 ± 0.0002 Å
• b: 12.4441 ± 0.0003 Å
• c: 41.2592 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2646.03 ± 0.14 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections: 0.1198
• Weighted residual factors for significantly intense reflections: 0.1033
• Goodness-of-fit parameter for all reflections: 1.173
• Goodness-of-fit parameter for significantly intense reflections: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No