Information card for entry 4035858

Structure parameters

• Formula: C28 H44 I2 N16 Na2 O10
• Calculated formula: C28 H44 I2 N16 Na2 O10
• SMILES: [Na]123([OH2][Na]([OH2]1)([n]1cnc(OC)c4cn([n]2c14)C)([OH2])([OH2])[n]1n(cc2c(OC)nc[n]3c12)C)([OH2])[OH2].O(c1ncnc2nn(cc12)C)C.[I-].O(c1ncnc2nn(cc12)C)C.[I-]
• Title of publication: Solvent-Controlled, Site-Selective N-Alkylation Reactions of Azolo-Fused Ring Heterocycles at N1-, N2-, and N3-Positions, Including Pyrazolo[3,4- d]pyrimidines, Purines, [1,2,3]Triazolo[4,5]pyridines, and Related Deaza-Compounds.
• Authors of publication: Bookser, Brett C.; Weinhouse, Michael I.; Burns, Aaron C.; Valiere, Andrew N.; Valdez, Lino J.; Stanczak, Pawel; Na, Jim; Rheingold, Arnold L.; Moore, Curtis E.; Dyck, Brian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6334 - 6353
• a: 27.7776 ± 0.0014 Å
• b: 44.788 ± 0.003 Å
• c: 6.8825 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8562.5 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No