Information card for entry 7156026

Structure parameters

• Chemical name: Methyl 2-((3R,4S,5S)-4-nitro-2-((2-nitrophenyl)sulfonyl)-3-phenyl-1,2-oxazinan-5-yl)acetate
• Formula: C19 H19 N3 O9 S
• Calculated formula: C19 H19 N3 O9 S
• SMILES: S(=O)(=O)(N1OC[C@H]([C@H](N(=O)=O)[C@H]1c1ccccc1)CC(=O)OC)c1ccccc1N(=O)=O
• Title of publication: Bifunctional catalysis in the stereocontrolled synthesis of tetrahydro-1,2-oxazines.
• Authors of publication: Moczulski, Marek; Drelich, Piotr; Albrecht, Łukasz
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 376 - 379
• a: 5.9946 ± 0.0002 Å
• b: 13.3006 ± 0.0005 Å
• c: 13.1317 ± 0.0005 Å
• α: 90°
• β: 93.111 ± 0.003°
• γ: 90°
• Cell volume: 1045.47 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0633
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No