Information card for entry 4038959

Structure parameters

• Formula: C23 H16 N2 O2
• Calculated formula: C23 H16 N2 O2
• SMILES: c1ccccc1C12C(=NN=C1c1c(cccc1)c1ccccc21)C(=O)OC
• Title of publication: Thermal Rearrangements of 3- and 4-Pyrazoles Prepared by Reactions of 9-Diazofluoren with Methyl Tetrolate and Methyl 3-Phenylpropiolate
• Authors of publication: Vasin, V..; Popkova, Yu..; Bezrukova, Ye.V.; Razin, V.V.; Somov, N.V.
• Journal of publication: Russian Journal of Organic Chemistry
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1189 - 1199
• a: 8.571 ± 0.0006 Å
• b: 8.9793 ± 0.001 Å
• c: 12.5804 ± 0.0011 Å
• α: 93.285 ± 0.008°
• β: 105.762 ± 0.007°
• γ: 110.957 ± 0.008°
• Cell volume: 857.21 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No