Information card for entry 1554186

Structure parameters

• Formula: C17 H31 I N6 Sn
• Calculated formula: C17 H31 I N6 Sn
• Title of publication: Overcoming the Challenges of Making a Single Enantiomer N-1 Substituted Tetrazole Prodrug Using a Tin-Mediated Alkylation and Enzymatic Resolution
• Authors of publication: Akin, Anne; Barilla, Mark T.; Brandt, Thomas A.; Brennan, John; Henegar, Kevin E.; Hoagland, Steve; Kumar, Rajesh; Magano, Javier; McInturff, Emma L.; Nematalla, Asaad; Piotrowski, David W.; Van Haitsma, Jared; Wei, Liuqing; Xiao, Jun; Yu, Shu
• Journal of publication: Organic Process Research & Development
• Year of publication: 2019
• Journal volume: 23
• Journal issue: 6
• Pages of publication: 1167
• a: 18.3878 ± 0.0003 Å
• b: 12.7469 ± 0.0002 Å
• c: 19.6536 ± 0.0003 Å
• α: 90°
• β: 93.725 ± 0.001°
• γ: 90°
• Cell volume: 4596.83 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No