Information card for entry 4024578

Structure parameters

• Formula: C19 H15 F3 N2
• Calculated formula: C19 H15 F3 N2
• SMILES: C12(C=C(c3ccccc13)C(F)(F)F)C(c1ccccc1)=NN(C2)C
• 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: 5.9468 ± 0.0001 Å
• b: 9.2592 ± 0.0002 Å
• c: 15.2291 ± 0.0004 Å
• α: 107.113 ± 0.001°
• β: 91.035 ± 0.001°
• γ: 90.367 ± 0.002°
• Cell volume: 801.24 ± 0.03 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No