Information card for entry 4035861

Structure parameters

• Formula: C28 H36 I3 N16 Na3 O6
• Calculated formula: C28 H36 I3 N16 Na3 O6
• SMILES: c1n(C)nc2ncnc(OC)c12.[Na+].[I-].[I-].c1n(C)nc2ncnc(OC)c12.[Na+].O.c1n(C)nc2ncnc(OC)c12.[I-].c1n(C)nc2ncnc(OC)c12.[Na+].O
• 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: 16.1345 ± 0.0009 Å
• b: 17.9552 ± 0.0008 Å
• c: 13.8025 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3998.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No