Information card for entry 4516945

Structure parameters

• Formula: C15 H19 N5 S
• Calculated formula: C15 H19 N5 S
• SMILES: c12ccccc1nc(c1c(N)n(C)nc1CCCNC)s2
• 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: 8.7789 ± 0.0002 Å
• b: 11.5391 ± 0.0003 Å
• c: 15.1241 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1532.08 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No