Information card for entry 4024583

Structure parameters

• Formula: C17 H13 F3 N2 S
• Calculated formula: C17 H13 F3 N2 S
• Title of publication: Acid-Mediated Electrocyclic Domino Transformations of 5,5-Disubstituted 1-Amino-1-azapenta-1,4-dien-3-ones into Dihydrospiroindenepyrazole and Dihydroindenodiazepine Derivatives
• Authors of publication: Nugzar Ghavtadze; Roland Fröhlich; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4584 - 4591
• a: 8.7915 ± 0.0005 Å
• b: 16.092 ± 0.001 Å
• c: 11.1759 ± 0.0007 Å
• α: 90°
• β: 106.315 ± 0.004°
• γ: 90°
• Cell volume: 1517.42 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No