Information card for entry 4033405

Structure parameters

• Formula: C22 H29 N3 O5
• Calculated formula: C22 H29 N3 O5
• SMILES: c1ccccc1NC(=O)O[C@H]([C@@H]1[C@@H]2[C@H]([C@@H]3C4[C@@](CCN13)(CON=4)C)OC(C)(C)O2)C
• Title of publication: Iminosugar C-Nitromethyl Glycoside: Stereoselective Synthesis of Isoxazoline and Isoxazole-Fused Bicyclic Iminosugars.
• Authors of publication: Prasad, Sure Siva; Baskaran, Sundarababu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1558 - 1564
• a: 10.826 ± 0.0004 Å
• b: 10.8361 ± 0.0004 Å
• c: 18.793 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2204.64 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0745
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No