Information card for entry 4506949

Structure parameters

• Common name: Cyclic Thiazole peptide
• Chemical name: Tricyclic Phethiazole peptide
• Formula: C42 H35 Cl N6 O3 S3
• Calculated formula: C42 H35 Cl N6 O3 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.Clc1ccccc1
• 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: 12.3346 ± 0.0012 Å
• b: 12.428 ± 0.0013 Å
• c: 15.3231 ± 0.0016 Å
• α: 76.445 ± 0.002°
• β: 85.581 ± 0.002°
• γ: 60.33 ± 0.002°
• Cell volume: 1982 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101.325 kPa
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No