Information card for entry 4516942

Structure parameters

• Formula: C20 H18 N4
• Calculated formula: C20 H18 N4
• SMILES: c12ccccc1[nH]c(C(=C\1CCCN1Cc1ccccc1)\C#N)n2
• 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: 7.9733 ± 0.0002 Å
• b: 7.9374 ± 0.0002 Å
• c: 25.4882 ± 0.0005 Å
• α: 90°
• β: 97.386 ± 0.002°
• γ: 90°
• Cell volume: 1599.69 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 192.9 ± 0.4 K
• Number of distinct elements: 3
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No