Information card for entry 7132830

Structure parameters

• Formula: C28.01 H30.01 Br N3 O5
• Calculated formula: C28 H30 Br N3 O5
• SMILES: BrCC1=C(C(=O)OCC)C(C2(N1Cc1ccccc1)C(=O)N(C(=O)N(C2=O)C)C)c1ccc(c(c1)C)C
• Title of publication: Chemodivergent mechanosynthesis of cyclopentenyl and pyrrolinyl spirobarbiturates from unsaturated barbiturates and enamino esters.
• Authors of publication: Li, Ming-Jun; Lu, Ming-Ming; Xu, Peng; Chen, Si-Qi; Wu, Luan-Ting; Zhang, Ze; Xu, Hui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 29
• Pages of publication: 3958 - 3961
• a: 11.0881 ± 0.0008 Å
• b: 11.9277 ± 0.0009 Å
• c: 12.1514 ± 0.0009 Å
• α: 115.124 ± 0.002°
• β: 105.133 ± 0.003°
• γ: 100.196 ± 0.003°
• Cell volume: 1326.22 ± 0.18 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No