Information card for entry 4506950

Structure parameters

• Common name: Tricyclic Phethiazole peptide
• Chemical name: Tricyclic Phethiazole peptide
• Formula: C40 H38 N6 O5 S3
• Calculated formula: C40 H38 N6 O5 S3
• SMILES: s1c2[C@H](Cc3ccccc3)NC(=O)c3csc([C@H](Cc4ccccc4)NC(=O)c4csc([C@@H](NC(=O)c(c1)n2)Cc1ccccc1)n4)n3.C(=O)(OCC)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: 12.415 ± 0.0012 Å
• b: 12.415 ± 0.0012 Å
• c: 44.499 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5939.8 ± 1.1 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: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No