Information card for entry 7158076

Structure parameters

• Formula: C27 H23 Br N4 O3
• Calculated formula: C27 H23 Br N4 O3
• Title of publication: Chemoselective synthesis of 5,4'-imidazolinyl spirobarbiturates <i>via</i> NBS-promoted cyclization of unsaturated barbiturates and amidines.
• Authors of publication: Xu, Hui; Huang, Rong-Lu; Shu, Zhu; Hong, Ran; Zhang, Ze
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 4978 - 4985
• a: 8.3195 ± 0.0003 Å
• b: 18.8155 ± 0.0008 Å
• c: 30.0395 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4702.2 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0436
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No