Information card for entry 4029683

Structure parameters

• Formula: C19 H22 O6 Se
• Calculated formula: C19 H22 O6 Se
• SMILES: [Se](=O)([C@@H]1[C@H](O[C@H](COCc2ccccc2)[C@H]1O)OC)(=O)c1ccccc1
• Title of publication: Enantiopure 1,4,5-trisubstituted 1,2,3-triazoles from carbohydrates: applications of organoselenium chemistry.
• Authors of publication: Bhaumik, Atanu; Samanta, Supravat; Pathak, Tanmaya
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 15
• Pages of publication: 6895 - 6904
• a: 5.9164 ± 0.0009 Å
• b: 7.5954 ± 0.0011 Å
• c: 20.95 ± 0.003 Å
• α: 90°
• β: 97.406 ± 0.004°
• γ: 90°
• Cell volume: 933.6 ± 0.2 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: 0.1468
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2444
• Weighted residual factors for all reflections included in the refinement: 0.2884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No