Information card for entry 4020034

Structure parameters

• Chemical name: N-[4-Bromo-5-(hydroxyphenylmethyl)-thiazol-2-yl]-2,2-dimethylpropanamide
• Formula: C15 H17 Br N2 O2 S
• Calculated formula: C15 H17 Br N2 O2 S
• Authors of publication: Peter Stanetty; Michael Schnürch; Kurt Mereiter; Marko D. Mihovilovic
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 567 - 574
• a: 21.693 ± 0.002 Å
• b: 7.4264 ± 0.0004 Å
• c: 21.2705 ± 0.0016 Å
• α: 90°
• β: 111.716 ± 0.007°
• γ: 90°
• Cell volume: 3183.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No