Information card for entry 4038961

Structure parameters

• Formula: C22 H16 N2 O2 S
• Calculated formula: C22 H16 N2 O2 S
• 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: 9.2729 ± 0.0002 Å
• b: 21.0531 ± 0.0003 Å
• c: 9.4763 ± 0.0002 Å
• α: 90°
• β: 102.771 ± 0.002°
• γ: 90°
• Cell volume: 1804.23 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No