Crystallography Open Database

Information card for entry 1554186

Preview

Coordinates	1554186.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
236747 (current)	2019-11-24	cif/ Adding structures of 1554186 via cif-deposit CGI script.	1554186.cif