Information card for entry 4516943

Structure parameters

• Formula: C22 H19 N3
• Calculated formula: C22 H19 N3
• SMILES: c1(ccc2ccccc2n1)/C(=C1\CCCN1Cc1ccccc1)C#N
• Title of publication: Expedited Route to Fully Substituted Amino-Pyrazole Building Blocks and Their Further Transformations.
• Authors of publication: Kuleshova, Olena; Khilya, Olga; Volovenko, Yulian; Mallet-Ladeira, Sonia; Dyakonenko, Viktoriya; Gras, Emmanuel
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 8911 - 8927
• a: 9.5762 ± 0.0006 Å
• b: 9.9473 ± 0.0006 Å
• c: 10.8647 ± 0.0007 Å
• α: 111.404 ± 0.002°
• β: 112.175 ± 0.002°
• γ: 99.826 ± 0.002°
• Cell volume: 833.26 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No