Information card for entry 1518483

Structure parameters

• Chemical name: 5-(2-chloroethyl)-2,2-diphenyl-3-(methylcarbonyloxyethyl)-6-methyl- 1,3-oxazinen-4-one
• Formula: C23 H24 Cl N O4
• Calculated formula: C23 H24 Cl N O4
• SMILES: ClCCC1=C(OC(N(C1=O)CC(=O)OCC)(c1ccccc1)c1ccccc1)C
• Title of publication: Expedient Metal-Free Synthesis of 1,3-Oxazinen-4-ones.
• Authors of publication: Craig, Alexander J.; van der Salm, Louise; Stevens-Cullinane, Lars; Lucas, Nigel T.; Tan, Eng Wui; Hawkins, Bill C.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 234 - 237
• a: 10.0098 ± 0.0005 Å
• b: 10.1777 ± 0.0007 Å
• c: 12.0505 ± 0.0007 Å
• α: 67.347 ± 0.006°
• β: 70.617 ± 0.005°
• γ: 79.738 ± 0.005°
• Cell volume: 1066.95 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No