Information card for entry 7062216

Structure parameters

• Formula: C21 H19 Br N2 O2 Si
• Calculated formula: C21 H19 Br N2 O2 Si
• SMILES: Brc1ccc(cc1)C(=O)c1c(C(=O)C)c([Si](C)(C)C)c2n1ccc(c2)C#N
• Title of publication: 1,3-Dipolar cycloaddition of cycloimmonium salts and 4-(trimethylsilyl)-3-butyn-2-one to access new functionalized indolizines with potential cytostatic activity
• Authors of publication: Zubaş, Andreea; Ghinet, Alina; Shova, Sergiu; Bîcu, Elena
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 8
• Pages of publication: 3758 - 3772
• a: 9.7796 ± 0.0007 Å
• b: 10.075 ± 0.001 Å
• c: 11.8548 ± 0.0008 Å
• α: 114.403 ± 0.008°
• β: 100.557 ± 0.006°
• γ: 92.945 ± 0.007°
• Cell volume: 1035.1 ± 0.16 ų
• Cell temperature: 239.95 ± 0.1 K
• Ambient diffraction temperature: 239.95 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No