Information card for entry 7150760

Structure parameters

• Common name: tert-butyl 3-methyl-6-((((4-nitrophenyl)carbonyl)oxy)methyl)- 1,2-oxazinane-2-carboxylate
• Chemical name: tert-butyl 3-methyl-6- ({[(4-nitrophenyl)carbonyl]oxy}methyl)-1,2-oxazinane- 2-carboxylate
• Formula: C18 H22 N2 O7
• Calculated formula: C18 H22 N2 O7
• SMILES: O1N([C@@H](C=C[C@@H]1COC(=O)c1ccc(N(=O)=O)cc1)C)C(=O)OC(C)(C)C.O1N([C@H](C=C[C@H]1COC(=O)c1ccc(N(=O)=O)cc1)C)C(=O)OC(C)(C)C
• Title of publication: The acyl nitroso Diels‒Alder (ANDA) reaction of sorbate derivatives: an X-ray and 15N NMR study with an application to amino-acid synthesis
• Authors of publication: Bollans, Lee; Bacsa, John; Iggo, Jonathan A.; Morris, Gareth A.; Stachulski, Andrew V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 21
• Pages of publication: 4531 - 4538
• a: 5.8725 ± 0.0014 Å
• b: 10.826 ± 0.003 Å
• c: 14.459 ± 0.003 Å
• α: 74.694 ± 0.004°
• β: 88.672 ± 0.004°
• γ: 85.198 ± 0.004°
• Cell volume: 883.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No