Information card for entry 4036151

Structure parameters

• Chemical name: 8-Phenyl-3a,8-dihydro-3H-pyrazolo[5,1-a]isoindol-2-ol
• Formula: C16 H12 N2 O
• Calculated formula: C16 H12 N2 O
• SMILES: c12c(cccc1)C(c1ccccc1)n1c2cc(n1)O
• Title of publication: Dual Role of Acetanilides: Traceless Removal of a Directing Group through Deacetylation/Diazotation and Palladium-Catalyzed C-C-Coupling Reactions.
• Authors of publication: Schmidt, Bernd; Elizarov, Nelli; Schilde, Uwe; Kelling, Alexandra
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4223 - 4234
• a: 14.7196 ± 0.0007 Å
• b: 5.8118 ± 0.0002 Å
• c: 15.2737 ± 0.0006 Å
• α: 90°
• β: 109.568 ± 0.003°
• γ: 90°
• Cell volume: 1231.16 ± 0.09 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 4
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No