Information card for entry 1503717

Structure parameters

• Formula: C17 H16 F3 N3 O2 S
• Calculated formula: C17 H16 F3 N3 O2 S
• SMILES: s1c(nc(c1)C)c1c(cc([n+]2cc[nH]c2C)cc1)C.C(=O)([O-])C(F)(F)F
• Title of publication: Synthesis and biological evaluation of a 5-6-5 imidazole-phenyl-thiazole based alpha-helix mimetic.
• Authors of publication: Cummings, Christopher G.; Ross, Nathan T.; Katt, William P.; Hamilton, Andrew D.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 25 - 28
• a: 11.159 ± 0.002 Å
• b: 15.012 ± 0.003 Å
• c: 11.545 ± 0.002 Å
• α: 90°
• β: 117.21 ± 0.03°
• γ: 90°
• Cell volume: 1720 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No