Information card for entry 7112504

Structure parameters

• Chemical name: <i>N</i>-{(5E)-5-[(dimethylamino)methylene]-6-oxo-5,6-dihydro-4<i>H</i>-cyclopenta[<i>b</i>]thien-4-yl}-2.2,2-trifluoroacetamide
• Formula: C12 H11 F3 N2 O2 S
• Calculated formula: C12 H11 F3 N2 O2 S
• Title of publication: Design, synthesis and biological evaluation of novel indano- and thiaindano-pyrazoles with potential interest for Alzheimer's disease
• Authors of publication: Genest, David; Rochais, Christophe; Lecoutey, Cédric; Oliveira Santos, Jana Sopkova-de; Ballandonne, Céline; Butt-Gueulle, Sabrina; Legay, Remi; Since, Marc; Dallemagne, Patrick
• Journal of publication: MedChemComm
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 925
• a: 6.7601 ± 0.0002 Å
• b: 8.9249 ± 0.0003 Å
• c: 22.5441 ± 0.0005 Å
• α: 90°
• β: 97.265 ± 0.002°
• γ: 90°
• Cell volume: 1349.24 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No