Information card for entry 4036098

Structure parameters

• Formula: C22 H25 N O4
• Calculated formula: C22 H25 N O4
• SMILES: O(N1C(CC(=O)c2ccccc2)CCOC(C1=O)(C)C)Cc1ccccc1
• Title of publication: One-Step Assembly of Functionalized Morpholinones and 1,4-Oxazepane-3-ones via [3+3]- and [3+4]-Annulation of Aza-oxyallyl Cation and Amphoteric Compounds.
• Authors of publication: Bera, Tishyasoumya; Singh, Bandana; Hamlin, Trevor A.; Sahoo, Subash C.; Saha, Jaideep
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 7.7239 ± 0.0002 Å
• b: 21.0831 ± 0.0007 Å
• c: 23.9339 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3897.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1579
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No