Information card for entry 4020035

Structure parameters

• Chemical name: N-[5-Bromo-3-methyl-thiazol-2(3H)-ylidene]-2,2-dimethylpropanamide
• Formula: C9 H13 Br N2 O S
• Calculated formula: C9 H13 Br N2 O 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: 11.9778 ± 0.0013 Å
• b: 7.1149 ± 0.0008 Å
• c: 14.3189 ± 0.0016 Å
• α: 90°
• β: 99.461 ± 0.002°
• γ: 90°
• Cell volume: 1203.7 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No