Information card for entry 4122535

Structure parameters

• Formula: C12 H12 Br N O4
• Calculated formula: C12 H12 Br N O4
• SMILES: Brc1cccc([C@@]2(NC(=O)OCC2)C(=O)OC)c1
• Title of publication: Triple Role of Phenylselenonyl Group Enabled a One-Pot Synthesis of 1,3-Oxazinan-2-ones From α-Isocyanoacetates, Phenyl Vinyl Selenones, and Water.
• Authors of publication: Buyck, Thomas; Wang, Qian; Zhu, Jieping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 32
• Pages of publication: 11524 - 11528
• a: 7.9426 ± 0.0008 Å
• b: 13.8624 ± 0.0019 Å
• c: 22.203 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2444.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No