Information card for entry 7158953

Structure parameters

• Formula: C23 H18 N2
• Calculated formula: C23 H18 N2
• SMILES: n1(nc(cc1c1ccccc1)/C=C/c1ccccc1)c1ccccc1
• Title of publication: Cyclization of arylhydrazones of cross-conjugated enynones: synthesis of luminescent styryl-1H-pyrazoles and propenyl-1H-pyrazoles
• Authors of publication: Itakhunov, Radik N.; Odin, Ivan S.; Gusev, Dmitry M.; Grabovskiy, Stanislav A.; Gordon, Kareem V.; Vologzhanina, Anna V.; Sokov, Sergey A.; Sosnin, Ilya M.; Golovanov, Alexander A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 42.8149 ± 0.0015 Å
• b: 5.8284 ± 0.0002 Å
• c: 30.8813 ± 0.0009 Å
• α: 90°
• β: 118.624 ± 0.002°
• γ: 90°
• Cell volume: 6764.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1777
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No