Information card for entry 4036632

Structure parameters

• Chemical name: 5-(2-Chlorobut-3-enyl)-2,2-diphenyl-3-(methylcarbonyloxyethyl)-6-methyl- 1,3-oxazinen-4-one
• Formula: C25 H26 Cl N O4
• Calculated formula: C25 H26 Cl N O4
• SMILES: ClC(CC1=C(OC(N(C1=O)CC(=O)OCC)(c1ccccc1)c1ccccc1)C)C=C
• Title of publication: The Synthesis of Multifunctionalized 1,3-Oxazin-4-ones from Donor-Acceptor Cyclopropanes.
• Authors of publication: Smith, Robert J.; Mills, Daniel A.; Nhu, Duong; Tan, Eng Wui; Lucas, Nigel T.; Hawkins, Bill C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 2099 - 2105
• a: 11.5568 ± 0.0002 Å
• b: 16.7624 ± 0.0002 Å
• c: 12.9551 ± 0.0002 Å
• α: 90°
• β: 116.227 ± 0.002°
• γ: 90°
• Cell volume: 2251.29 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1046
• 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: Yes
• Has Fobs: No