Information card for entry 4029682

Structure parameters

• Formula: C26 H24 N4 O6
• Calculated formula: C26 H24 N4 O6
• SMILES: c1([C@@H](COCc2ccccc2)O)c(COC(=O)c2ccc(cc2)N(=O)=O)nnn1Cc1ccccc1
• 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: 10.4494 ± 0.0013 Å
• b: 6.9551 ± 0.0009 Å
• c: 16.365 ± 0.002 Å
• α: 90°
• β: 98.175 ± 0.004°
• γ: 90°
• Cell volume: 1177.3 ± 0.3 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: 0.1448
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No