Information card for entry 7062215

Structure parameters

• Formula: C21 H19 Br N2 O2 Si
• Calculated formula: C21 H19 Br N2 O2 Si
• SMILES: Brc1ccc(cc1)C(=O)c1n2c(c(c1[Si](C)(C)C)C(=O)C)cc(cc2)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: 9.5866 ± 0.0006 Å
• b: 20.142 ± 0.0007 Å
• c: 31.2607 ± 0.0017 Å
• α: 90°
• β: 94.699 ± 0.005°
• γ: 90°
• Cell volume: 6015.9 ± 0.5 ų
• Cell temperature: 160.2 ± 0.5 K
• Ambient diffraction temperature: 160.2 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1662
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No