Information card for entry 7107856

Structure parameters

• Formula: C18 H22 Cl N O5
• Calculated formula: C18 H22 Cl N O5
• SMILES: Clc1ccc(C(=O)N2C(=O)O[C@H](C3(OCC(CO3)(C)C)C)[C@H]2C)cc1
• Title of publication: Formal asymmetric enone aminohydroxylation: organocatalytic one-pot synthesis of 4,5-disubstituted oxazolidinones
• Authors of publication: Cruz, David Cruz; Sánchez-Murcia, Pedro A; Jørgensen, Karl Anker
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 49
• Pages of publication: 6112 - 6114
• a: 10.1884 ± 0.0003 Å
• b: 8.84867 ± 0.00018 Å
• c: 10.8335 ± 0.0004 Å
• α: 90°
• β: 112.663 ± 0.004°
• γ: 90°
• Cell volume: 901.27 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 0.703
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No