Information card for entry 4506947

Structure parameters

• Common name: Cyclic Thizole Peptide
• Chemical name: Tricyclic Phenylalanine Thiazole Peptide
• Formula: C37 H34 N3 O4 S3
• Calculated formula: C37 H34 N6 O4 S3
• SMILES: s1c2nc(c1)C(=O)N[C@@H](Cc1ccccc1)c1scc(n1)C(=O)N[C@@H](Cc1ccccc1)c1scc(n1)C(=O)N[C@H]2Cc1ccccc1.OC
• Title of publication: Thiazole‒Carbonyl Interactions: A Case Study Using Phenylalanine Thiazole Cyclic Tripeptides
• Authors of publication: Mali, Sachitanand M.; Schneider, Tobias F.; Bandyopadhyay, Anupam; Jadhav, Sandip V.; Werz, Daniel B.; Gopi, Hosahudya N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5643
• a: 8.4345 ± 0.0007 Å
• b: 18.6369 ± 0.0015 Å
• c: 11.8554 ± 0.0009 Å
• α: 90°
• β: 109.105 ± 0.002°
• γ: 90°
• Cell volume: 1760.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Ambient diffracton pressure: 101.325 kPa
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.87
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No