Information card for entry 4031726

Structure parameters

• Formula: C17 H16 N2 O4
• Calculated formula: C17 H16 N2 O4
• SMILES: O=C1NC(=O)C(=CN1c1c(occ1)COCc1ccccc1)C
• Title of publication: Methyl-α-d-2-selenonyl Pent-2-enofuranoside: A Reactive Selenosugar for the Diversity Oriented Synthesis of Enantiomerically Pure Heterocycles, Carbocycles, and Isonucleosides.
• Authors of publication: Bhaumik, Atanu; Pathak, Tanmaya
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 11057 - 11064
• a: 6.6061 ± 0.0018 Å
• b: 8.907 ± 0.002 Å
• c: 13.587 ± 0.004 Å
• α: 92.376 ± 0.007°
• β: 91.617 ± 0.007°
• γ: 100.58 ± 0.007°
• Cell volume: 784.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1924
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No