Information card for entry 4037405

Structure parameters

• Formula: C23 H19 Cl N4 O2 Si
• Calculated formula: C23 H19 Cl N4 O2 Si
• SMILES: [Si](C#Cc1n2nc(c3ccc(Cl)cc3)cc2ncc1c1ccc(N(=O)=O)cc1)(C)(C)C
• Title of publication: Regioselective Synthesis of 7-(Trimethylsilylethynyl)pyrazolo[1,5-a]pyrimidines via Reaction of Pyrazolamines with Enynones.
• Authors of publication: Golubev, Pavel; Karpova, Ekaterina A.; Pankova, Alena S.; Sorokina, Mariia; Kuznetsov, Mikhail A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11268 - 11275
• a: 6.9864 ± 0.0006 Å
• b: 30.542 ± 0.002 Å
• c: 11.0261 ± 0.0008 Å
• α: 90°
• β: 106.329 ± 0.008°
• γ: 90°
• Cell volume: 2257.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No