Information card for entry 4506951

Structure parameters

• Common name: Cyclic peptide
• Chemical name: Tyrosine tricyclic Thz peptide
• Formula: C46 H44 N6 O6 S3
• Calculated formula: C46 H44 N6 O6 S3
• SMILES: s1c2nc(c1)C(=O)N[C@@H](Cc1ccc(OC)cc1)c1scc(n1)C(=O)N[C@@H](Cc1ccc(OC)cc1)c1scc(n1)C(=O)N[C@H]2Cc1ccc(OC)cc1.c1(ccccc1)C
• 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: 10.477 ± 0.003 Å
• b: 18.005 ± 0.005 Å
• c: 22.648 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4272 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101.325 kPa
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No