Information card for entry 7062217

Structure parameters

• Formula: C22 H12 Br2 N2 O
• Calculated formula: C22 H12 Br2 N2 O
• SMILES: Brc1ccc(cc1)c1cc2n(c1C(=O)c1ccc(Br)cc1)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: 14.0194 ± 0.001 Å
• b: 7.5074 ± 0.0006 Å
• c: 35.454 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3731.5 ± 0.5 ų
• Cell temperature: 240 ± 0.1 K
• Ambient diffraction temperature: 240 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1248
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No