Information card for entry 7132829

Structure parameters

• Formula: C26 H26 Cl N3 O5
• Calculated formula: C26 H26 Cl N3 O5
• SMILES: Clc1c(C2C3(C(=O)N(C(=O)N(C3=O)C)C)CC(=C2C(=O)OCC)NCc2ccccc2)cccc1
• 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: 8.2719 ± 0.0011 Å
• b: 10.9748 ± 0.0014 Å
• c: 14.3779 ± 0.0018 Å
• α: 91.073 ± 0.002°
• β: 98.225 ± 0.002°
• γ: 110.945 ± 0.002°
• Cell volume: 1203 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0686
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No