Information card for entry 4516940

Structure parameters

• Formula: C16 H15 N3 S
• Calculated formula: C16 H15 N3 S
• SMILES: s1c2ccccc2nc1C(=C1\N(CCC1)C1CC1)\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: 7.7827 ± 0.001 Å
• b: 11.3884 ± 0.0011 Å
• c: 16.0505 ± 0.0019 Å
• α: 93.532 ± 0.009°
• β: 94.791 ± 0.01°
• γ: 91.122 ± 0.009°
• Cell volume: 1414.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1496
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No