Information card for entry 4038957

Structure parameters

• Formula: C23 H16 N2 O2
• Calculated formula: C23 H16 N2 O2
• 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: 13.1429 ± 0.0005 Å
• b: 7.0343 ± 0.0003 Å
• c: 19.6302 ± 0.0009 Å
• α: 90°
• β: 104.766 ± 0.004°
• γ: 90°
• Cell volume: 1754.9 ± 0.13 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• 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: 0.1117
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No