Information card for entry 4516939

Structure parameters

• Formula: C20 H17 N3 S
• Calculated formula: C20 H17 N3 S
• SMILES: c12ccccc1sc(/C(=C1\CCCN1Cc1ccccc1)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: 10.4573 ± 0.0002 Å
• b: 11.9728 ± 0.0003 Å
• c: 12.8415 ± 0.0003 Å
• α: 90°
• β: 93.954 ± 0.001°
• γ: 90°
• Cell volume: 1603.97 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No