Information card for entry 7244982

Structure parameters

• Formula: C32 H39 N3 O8
• Calculated formula: C32 H39 N3 O8
• SMILES: O(C(=O)N1C(=O)[C@]2([C@@H](N(NC(=O)[C@@H]2CC(=O)OCC)Cc2ccccc2)C(=O)OC(C)(C)C)c2c1cccc2)C(C)(C)C
• Title of publication: Asymmetric synthesis of chiral 1,2-oxazinane and hexahydropyridazin spirocyclic scaffolds by organocatalytic [4 + 2] cycloaddition
• Authors of publication: Tian, Heng-Zhi; Tang, Qing-Gang; Lin, Guo-Qiang; Sun, Xing-Wen
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 25
• Pages of publication: 15713 - 15717
• a: 12.891 ± 0.006 Å
• b: 8.629 ± 0.005 Å
• c: 15.51 ± 0.007 Å
• α: 90°
• β: 111.57 ± 0.02°
• γ: 90°
• Cell volume: 1604.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No